HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=1707",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=1705",
"results": [
{
"id": "mp-6858",
"created_at": "2022-09-04T14:40:39.850156Z",
"structure_string": "Rb2 C2 S2 O6 F6\n1.0\n5.860240 0.000000 0.000000\n0.000000 5.285758 0.000000\n0.000000 2.486692 10.286077\nRb C S O F\n2 2 2 6 6\ndirect\n0.652263 0.991361 0.856132 Rb\n0.152263 0.008639 0.143868 Rb\n0.066490 0.621187 0.648044 C\n0.566490 0.378813 0.351956 C\n0.668738 0.432446 0.180061 S\n0.168738 0.567554 0.819939 S\n0.009082 0.374241 0.891977 O\n0.403514 0.478128 0.814298 O\n0.903514 0.521872 0.185702 O\n0.509082 0.625759 0.108023 O\n0.148147 0.825977 0.846956 O\n0.648147 0.174023 0.153044 O\n0.203539 0.789332 0.565414 F\n0.559824 0.606024 0.390435 F\n0.703539 0.210668 0.434586 F\n0.059824 0.393976 0.609565 F\n0.851003 0.722673 0.637015 F\n0.351003 0.277327 0.362985 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Rb",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-O-Rb-S",
"density": 2.4446564852083306,
"density_atomic": 0.05649370474169985,
"volume": 318.6195715487147,
"volume_molar": 10.659843937540286,
"formula_full": "Rb2 C2 S2 O6 F6",
"formula_reduced": "RbCS(OF)3",
"formula_anonymous": "ABCD3E3",
"energy": -105.94600702,
"energy_per_atom": -5.885889278888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.05200702,
"band_gap": 5.7327,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.665000Z",
"spacegroup": 4
},
{
"id": "mp-2617",
"created_at": "2022-09-04T14:44:09.432790Z",
"structure_string": "B4 Pd10\n1.0\n2.506220 6.486236 0.000000\n-2.506220 6.486236 0.000000\n0.000000 0.682363 5.489478\nB Pd\n4 10\ndirect\n0.184007 0.587350 0.578456 B\n0.412650 0.815993 0.921544 B\n0.815993 0.412650 0.421544 B\n0.587350 0.184007 0.078456 B\n0.186995 0.004924 0.580529 Pd\n0.995076 0.813005 0.919471 Pd\n0.217161 0.358430 0.314863 Pd\n0.641570 0.782839 0.185137 Pd\n0.782839 0.641570 0.685137 Pd\n0.358430 0.217161 0.814863 Pd\n0.004924 0.186995 0.080529 Pd\n0.813005 0.995076 0.419471 Pd\n0.568670 0.431330 0.750000 Pd\n0.431330 0.568670 0.250000 Pd\n",
"nsites": 14,
"nelements": 2,
"elements": [
"B",
"Pd"
],
"chemical_system": "B-Pd",
"density": 10.303811136698823,
"density_atomic": 0.07844315511352194,
"volume": 178.47318838386062,
"volume_molar": 7.677076159525754,
"formula_full": "B4 Pd10",
"formula_reduced": "B2Pd5",
"formula_anonymous": "A2B5",
"energy": -82.08905441,
"energy_per_atom": -5.863503886428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.08905441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.122000Z",
"spacegroup": 15
},
{
"id": "mp-1007761",
"created_at": "2022-09-04T14:45:05.039413Z",
"structure_string": "H2 W2\n1.0\n1.474479 -2.553873 0.000000\n1.474479 2.553873 0.000000\n0.000000 0.000000 4.765204\nH W\n2 2\ndirect\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.666667 0.333333 0.250000 W\n0.333333 0.666667 0.750000 W\n",
"nsites": 4,
"nelements": 2,
"elements": [
"H",
"W"
],
"chemical_system": "H-W",
"density": 17.105836889719654,
"density_atomic": 0.11145783675283773,
"volume": 35.88801035920123,
"volume_molar": 5.4030662494862,
"formula_full": "H2 W2",
"formula_reduced": "HW",
"formula_anonymous": "AB",
"energy": -32.07061362,
"energy_per_atom": -8.017653405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.07061362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.182000Z",
"spacegroup": 194
},
{
"id": "mp-1025768",
"created_at": "2022-09-04T14:47:29.614595Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n1.672585 -2.897002 0.000000\n1.672585 2.897002 0.000000\n0.000000 0.000000 31.008151\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.333333 0.666667 0.408018 Te\n0.333333 0.666667 0.285864 Te\n0.666667 0.333333 0.346986 Mo\n0.333333 0.666667 0.115647 W\n0.333333 0.666667 0.578368 W\n0.666667 0.333333 0.524387 Se\n0.666667 0.333333 0.632294 Se\n0.666667 0.333333 0.066556 S\n0.666667 0.333333 0.164722 S\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.199192051120702,
"density_atomic": 0.029950194758944313,
"volume": 300.49888063957394,
"volume_molar": 20.107183971488364,
"formula_full": "Te2 Mo1 W2 Se2 S2",
"formula_reduced": "Te2MoW2(SeS)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -65.56110154,
"energy_per_atom": -7.284566837777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.76710154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.837000Z",
"spacegroup": 156
},
{
"id": "mp-1214495",
"created_at": "2022-09-04T14:40:37.323116Z",
"structure_string": "Ba6 Ti2 O10\n1.0\n-3.708737 3.708737 6.002572\n3.708737 -3.708737 6.002572\n3.708737 3.708737 -6.002572\nBa Ti O\n6 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.181403 0.681403 0.862807 Ba\n0.818597 0.318597 0.137193 Ba\n0.681403 0.818597 0.500000 Ba\n0.318597 0.181403 0.500000 Ba\n0.750000 0.250000 0.500000 Ti\n0.250000 0.750000 0.500000 Ti\n0.795497 0.295497 0.776671 O\n0.204503 0.704503 0.223329 O\n0.518826 0.018826 0.223329 O\n0.295497 0.518826 0.500000 O\n0.981174 0.204503 0.500000 O\n0.481174 0.981174 0.776671 O\n0.704503 0.481174 0.500000 O\n0.018826 0.795497 0.500000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 5.428736132984944,
"density_atomic": 0.05450333306361668,
"volume": 330.25503190768666,
"volume_molar": 11.049123826924337,
"formula_full": "Ba6 Ti2 O10",
"formula_reduced": "Ba3TiO5",
"formula_anonymous": "AB3C5",
"energy": -135.52070194,
"energy_per_atom": -7.528927885555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.65070194,
"band_gap": 2.5342,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.231000Z",
"spacegroup": 140
},
{
"id": "mp-1197377",
"created_at": "2022-09-04T14:43:00.664418Z",
"structure_string": "Ca72 P48 O192\n1.0\n-10.503800 0.000000 -7.684673\n10.497098 0.000000 -7.678819\n0.000000 -27.553268 0.000000\nCa P O\n72 48 192\ndirect\n0.914093 0.805766 0.525908 Ca\n0.085907 0.694234 0.025908 Ca\n0.085907 0.194234 0.474092 Ca\n0.914093 0.305766 0.974092 Ca\n0.672218 0.320672 0.549589 Ca\n0.327782 0.179328 0.049589 Ca\n0.327782 0.679328 0.450411 Ca\n0.672218 0.820672 0.950411 Ca\n0.949658 0.537781 0.573295 Ca\n0.050342 0.962219 0.073295 Ca\n0.050342 0.462219 0.426705 Ca\n0.949658 0.037781 0.926705 Ca\n0.440208 0.082885 0.589360 Ca\n0.559792 0.417115 0.089360 Ca\n0.559792 0.917115 0.410640 Ca\n0.440208 0.582885 0.910640 Ca\n0.254542 0.810893 0.587094 Ca\n0.745458 0.689107 0.087094 Ca\n0.745458 0.189107 0.412906 Ca\n0.254542 0.310893 0.912906 Ca\n0.667781 0.536698 0.638331 Ca\n0.332219 0.963302 0.138331 Ca\n0.332219 0.463302 0.361669 Ca\n0.667781 0.036698 0.861669 Ca\n0.056037 0.676898 0.691457 Ca\n0.943963 0.823102 0.191457 Ca\n0.943963 0.323102 0.308543 Ca\n0.056037 0.176898 0.808543 Ca\n0.323365 0.194343 0.715633 Ca\n0.676635 0.305657 0.215633 Ca\n0.676635 0.805657 0.284367 Ca\n0.323365 0.694343 0.784367 Ca\n0.062719 0.947836 0.734698 Ca\n0.937281 0.552164 0.234698 Ca\n0.937281 0.052164 0.265302 Ca\n0.062719 0.447836 0.765302 Ca\n0.561964 0.431072 0.758793 Ca\n0.438036 0.068928 0.258793 Ca\n0.438036 0.568928 0.241207 Ca\n0.561964 0.931072 0.741207 Ca\n0.791985 0.705117 0.745309 Ca\n0.208015 0.794883 0.245309 Ca\n0.208015 0.294883 0.254691 Ca\n0.791985 0.205117 0.754691 Ca\n0.324301 0.971738 0.801921 Ca\n0.675699 0.528262 0.301921 Ca\n0.675699 0.028262 0.198079 Ca\n0.324301 0.471738 0.698079 Ca\n0.927163 0.817980 0.851623 Ca\n0.072837 0.682020 0.351623 Ca\n0.072837 0.182020 0.148377 Ca\n0.927163 0.317980 0.648377 Ca\n0.675993 0.348430 0.872555 Ca\n0.324007 0.151570 0.372555 Ca\n0.324007 0.651570 0.127445 Ca\n0.675993 0.848430 0.627445 Ca\n0.950815 0.553821 0.913344 Ca\n0.049185 0.946179 0.413344 Ca\n0.049185 0.446179 0.086656 Ca\n0.950815 0.053821 0.586656 Ca\n0.438397 0.077789 0.924517 Ca\n0.561603 0.422211 0.424517 Ca\n0.561603 0.922211 0.075483 Ca\n0.438397 0.577789 0.575483 Ca\n0.200224 0.818259 0.914569 Ca\n0.799776 0.681741 0.414569 Ca\n0.799776 0.181741 0.085431 Ca\n0.200224 0.318259 0.585431 Ca\n0.693319 0.543434 0.973665 Ca\n0.306681 0.956566 0.473665 Ca\n0.306681 0.456566 0.026335 Ca\n0.693319 0.043434 0.526335 Ca\n0.888734 0.776718 0.636855 P\n0.111266 0.723282 0.136855 P\n0.111266 0.223282 0.363145 P\n0.888734 0.276718 0.863145 P\n0.455848 0.335415 0.631261 P\n0.544152 0.164585 0.131261 P\n0.544152 0.664585 0.368739 P\n0.455848 0.835415 0.868739 P\n0.299993 0.908563 0.692046 P\n0.700007 0.591437 0.192046 P\n0.700007 0.091437 0.307954 P\n0.299993 0.408563 0.807954 P\n0.843457 0.479016 0.708229 P\n0.156543 0.020984 0.208229 P\n0.156543 0.520984 0.291771 P\n0.843457 0.979016 0.791771 P\n0.100822 0.725877 0.808199 P\n0.899178 0.774123 0.308199 P\n0.899178 0.274123 0.191801 P\n0.100822 0.225877 0.691801 P\n0.542772 0.169488 0.796429 P\n0.457228 0.330512 0.296429 P\n0.457228 0.830512 0.203571 P\n0.542772 0.669488 0.703571 P\n0.700608 0.595357 0.863318 P\n0.299392 0.904643 0.363318 P\n0.299392 0.404643 0.136682 P\n0.700608 0.095357 0.636682 P\n0.157520 0.030632 0.867739 P\n0.842480 0.469368 0.367739 P\n0.842480 0.969368 0.132261 P\n0.157520 0.530632 0.632261 P\n0.897801 0.786457 0.975008 P\n0.102199 0.713543 0.475008 P\n0.102199 0.213543 0.024992 P\n0.897801 0.286457 0.524992 P\n0.475536 0.337942 0.964679 P\n0.524464 0.162058 0.464679 P\n0.524464 0.662058 0.035321 P\n0.475536 0.837942 0.535321 P\n0.300225 0.937891 0.029355 P\n0.699775 0.562109 0.529355 P\n0.699775 0.062109 0.970645 P\n0.300225 0.437891 0.470645 P\n0.844301 0.470543 0.039465 P\n0.155699 0.029457 0.539465 P\n0.155699 0.529457 0.960535 P\n0.844301 0.970543 0.460535 P\n0.935254 0.712400 0.600449 O\n0.064746 0.787600 0.100449 O\n0.064746 0.287600 0.399551 O\n0.935254 0.212400 0.899551 O\n0.968338 0.816486 0.679629 O\n0.031662 0.683514 0.179629 O\n0.031662 0.183514 0.320371 O\n0.968338 0.316486 0.820371 O\n0.860849 0.869576 0.609563 O\n0.139151 0.630424 0.109563 O\n0.139151 0.130424 0.390437 O\n0.860849 0.369576 0.890437 O\n0.778941 0.707752 0.659214 O\n0.221059 0.792248 0.159214 O\n0.221059 0.292248 0.340786 O\n0.778941 0.207752 0.840786 O\n0.399325 0.211988 0.636749 O\n0.600675 0.288012 0.136749 O\n0.600675 0.788012 0.363251 O\n0.399325 0.711988 0.863251 O\n0.570332 0.360927 0.610112 O\n0.429668 0.139073 0.110112 O\n0.429668 0.639073 0.389888 O\n0.570332 0.860927 0.889888 O\n0.464143 0.384473 0.683757 O\n0.535857 0.115527 0.183757 O\n0.535857 0.615527 0.316243 O\n0.464143 0.884473 0.816243 O\n0.386616 0.388425 0.600020 O\n0.613384 0.111575 0.100020 O\n0.613384 0.611575 0.399980 O\n0.386616 0.888425 0.899980 O\n0.365243 0.869441 0.731939 O\n0.634757 0.630559 0.231939 O\n0.634757 0.130559 0.268061 O\n0.365243 0.369441 0.768061 O\n0.368879 0.953760 0.647281 O\n0.631121 0.546240 0.147281 O\n0.631121 0.046240 0.352719 O\n0.368879 0.453760 0.852719 O\n0.255268 0.993872 0.718275 O\n0.744732 0.506128 0.218275 O\n0.744732 0.006128 0.281725 O\n0.255268 0.493872 0.781725 O\n0.203917 0.813977 0.673864 O\n0.796083 0.686023 0.173864 O\n0.796083 0.186023 0.326136 O\n0.203917 0.313977 0.826136 O\n0.877035 0.384239 0.731437 O\n0.122965 0.115761 0.231437 O\n0.122965 0.615761 0.268563 O\n0.877035 0.884239 0.768563 O\n0.890592 0.491011 0.655654 O\n0.109408 0.008989 0.155654 O\n0.109408 0.508989 0.344346 O\n0.890592 0.991011 0.844346 O\n0.898686 0.585576 0.736035 O\n0.101314 0.914424 0.236035 O\n0.101314 0.414424 0.263965 O\n0.898686 0.085576 0.763965 O\n0.720609 0.457295 0.707992 O\n0.279391 0.042705 0.207992 O\n0.279391 0.542705 0.292008 O\n0.720609 0.957295 0.792008 O\n0.044255 0.790348 0.776403 O\n0.955745 0.709652 0.276403 O\n0.955745 0.209652 0.223597 O\n0.044255 0.290348 0.723597 O\n0.029659 0.684437 0.853258 O\n0.970341 0.815563 0.353258 O\n0.970341 0.315563 0.146742 O\n0.029659 0.184437 0.646742 O\n0.124392 0.636056 0.776833 O\n0.875608 0.863944 0.276833 O\n0.875608 0.363944 0.223167 O\n0.124392 0.136056 0.723167 O\n0.213936 0.798710 0.825654 O\n0.786064 0.701290 0.325654 O\n0.786064 0.201290 0.174346 O\n0.213936 0.298710 0.674346 O\n0.429955 0.143649 0.772577 O\n0.570045 0.356351 0.272577 O\n0.570045 0.856351 0.227423 O\n0.429955 0.643649 0.727423 O\n0.606008 0.291245 0.793996 O\n0.393992 0.208755 0.293996 O\n0.393992 0.708755 0.206004 O\n0.606008 0.791245 0.706004 O\n0.531351 0.134184 0.850544 O\n0.468649 0.365816 0.350544 O\n0.468649 0.865816 0.149456 O\n0.531351 0.634184 0.649456 O\n0.610576 0.106321 0.770191 O\n0.389424 0.393679 0.270191 O\n0.389424 0.893679 0.229809 O\n0.610576 0.606321 0.729809 O\n0.632645 0.636513 0.901131 O\n0.367355 0.863487 0.401131 O\n0.367355 0.363487 0.098869 O\n0.632645 0.136513 0.598869 O\n0.630196 0.499705 0.833013 O\n0.369804 0.000295 0.333013 O\n0.369804 0.500295 0.166987 O\n0.630196 0.999705 0.666987 O\n0.775861 0.547242 0.894411 O\n0.224139 0.952758 0.394411 O\n0.224139 0.452758 0.105589 O\n0.775861 0.047242 0.605589 O\n0.768253 0.687396 0.830172 O\n0.231747 0.812604 0.330172 O\n0.231747 0.312604 0.169828 O\n0.768253 0.187396 0.669828 O\n0.129506 0.130941 0.887336 O\n0.870494 0.369059 0.387336 O\n0.870494 0.869059 0.112664 O\n0.129506 0.630941 0.612664 O\n0.140682 0.027103 0.811364 O\n0.859318 0.472897 0.311364 O\n0.859318 0.972897 0.188636 O\n0.140682 0.527103 0.688636 O\n0.080313 0.927754 0.892052 O\n0.919687 0.572246 0.392052 O\n0.919687 0.072246 0.107948 O\n0.080313 0.427754 0.607948 O\n0.274406 0.031273 0.877908 O\n0.725594 0.468727 0.377908 O\n0.725594 0.968727 0.122092 O\n0.274406 0.531273 0.622092 O\n0.963797 0.710418 0.959622 O\n0.036203 0.789582 0.459622 O\n0.036203 0.289582 0.040378 O\n0.963797 0.210418 0.540378 O\n0.967646 0.875791 0.007439 O\n0.032354 0.624209 0.507439 O\n0.032354 0.124209 0.992561 O\n0.967646 0.375791 0.492561 O\n0.859706 0.837312 0.929302 O\n0.140294 0.662688 0.429302 O\n0.140294 0.162688 0.070698 O\n0.859706 0.337312 0.570698 O\n0.790141 0.721180 0.001175 O\n0.209859 0.778820 0.501175 O\n0.209859 0.278820 0.998825 O\n0.790141 0.221180 0.498825 O\n0.400890 0.240827 0.936074 O\n0.599110 0.259173 0.436074 O\n0.599110 0.759173 0.063926 O\n0.400890 0.740827 0.563926 O\n0.590429 0.375560 0.942355 O\n0.409571 0.124440 0.442355 O\n0.409571 0.624440 0.057645 O\n0.590429 0.875560 0.557645 O\n0.481190 0.310130 0.019093 O\n0.518810 0.189870 0.519093 O\n0.518810 0.689870 0.980907 O\n0.481190 0.810130 0.480907 O\n0.422157 0.430207 0.960409 O\n0.577843 0.069793 0.460409 O\n0.577843 0.569793 0.039591 O\n0.422157 0.930207 0.539591 O\n0.375702 0.892613 0.060673 O\n0.624298 0.607387 0.560673 O\n0.624298 0.107387 0.939327 O\n0.375702 0.392613 0.439327 O\n0.362803 0.035037 0.997854 O\n0.637197 0.464963 0.497854 O\n0.637197 0.964962 0.002146 O\n0.362803 0.535038 0.502146 O\n0.235539 0.986876 0.066407 O\n0.764461 0.513124 0.566407 O\n0.764461 0.013124 0.933593 O\n0.235539 0.486876 0.433593 O\n0.221435 0.848177 0.998538 O\n0.778565 0.651823 0.498538 O\n0.778565 0.151823 0.001462 O\n0.221435 0.348177 0.501462 O\n0.855769 0.360667 0.056855 O\n0.144231 0.139333 0.556855 O\n0.144231 0.639333 0.943145 O\n0.855769 0.860667 0.443145 O\n0.845580 0.468249 0.982752 O\n0.154420 0.031751 0.482752 O\n0.154420 0.531751 0.017248 O\n0.845580 0.968249 0.517248 O\n0.942567 0.559905 0.059377 O\n0.057433 0.940095 0.559377 O\n0.057433 0.440095 0.940623 O\n0.942567 0.059905 0.440623 O\n0.738671 0.492178 0.055281 O\n0.261329 0.007822 0.555281 O\n0.261329 0.507822 0.944719 O\n0.738671 0.992178 0.444719 O\n",
"nsites": 312,
"nelements": 3,
"elements": [
"Ca",
"P",
"O"
],
"chemical_system": "Ca-O-P",
"density": 2.7809851625435837,
"density_atomic": 0.07019137044572522,
"volume": 4444.990858830017,
"volume_molar": 8.579602765637066,
"formula_full": "Ca72 P48 O192",
"formula_reduced": "Ca3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -2391.95951014,
"energy_per_atom": -7.666536891474359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2260.05551014,
"band_gap": 4.9039,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.680000Z",
"spacegroup": 14
},
{
"id": "mp-1042240",
"created_at": "2022-09-04T14:39:14.779160Z",
"structure_string": "Zn2 Sb4 O8\n1.0\n1.700841 6.262987 0.000000\n-1.700841 6.262987 0.000000\n0.000000 5.458649 10.719056\nZn Sb O\n2 4 8\ndirect\n0.326541 0.324973 0.717472 Zn\n0.675027 0.673459 0.282528 Zn\n0.639067 0.646244 0.659285 Sb\n0.128143 0.103156 0.057060 Sb\n0.896844 0.871857 0.942940 Sb\n0.353756 0.360933 0.340715 Sb\n0.857873 0.869131 0.240159 O\n0.418700 0.445482 0.799575 O\n0.554518 0.581300 0.200425 O\n0.130869 0.142127 0.759841 O\n0.176921 0.185658 0.362374 O\n0.710134 0.744061 0.925436 O\n0.814342 0.823079 0.637626 O\n0.255939 0.289866 0.074564 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Sb",
"O"
],
"chemical_system": "O-Sb-Zn",
"density": 5.423388211792674,
"density_atomic": 0.06130505320129709,
"volume": 228.36616671762042,
"volume_molar": 9.823237148536695,
"formula_full": "Zn2 Sb4 O8",
"formula_reduced": "Zn(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -81.51469214,
"energy_per_atom": -5.822478009999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.01869214,
"band_gap": 2.1291,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.873000Z",
"spacegroup": 5
},
{
"id": "mp-1186466",
"created_at": "2022-09-04T14:42:48.689991Z",
"structure_string": "Pr1 Nd1 Ir2\n1.0\n0.000000 3.562414 3.562414\n3.562414 0.000000 3.562414\n3.562414 3.562414 0.000000\nPr Nd Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Nd\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pr",
"Nd",
"Ir"
],
"chemical_system": "Ir-Nd-Pr",
"density": 12.296762230882148,
"density_atomic": 0.04423813698092239,
"volume": 90.41972092371323,
"volume_molar": 13.613007172062957,
"formula_full": "Pr1 Nd1 Ir2",
"formula_reduced": "PrNdIr2",
"formula_anonymous": "ABC2",
"energy": -29.36773225,
"energy_per_atom": -7.3419330625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.36773225,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.405000Z",
"spacegroup": 225
},
{
"id": "mp-1227768",
"created_at": "2022-09-04T14:41:19.767296Z",
"structure_string": "Ba1 Sr2 P2 O8\n1.0\n6.992972 -2.767617 0.000000\n6.992972 2.767617 0.000000\n5.897629 0.000000 4.666834\nBa Sr P O\n1 2 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.209264 0.209264 0.209264 Sr\n0.790736 0.790736 0.790736 Sr\n0.409957 0.409957 0.409957 P\n0.590043 0.590043 0.590043 P\n0.333852 0.333852 0.333852 O\n0.666148 0.666148 0.666148 O\n0.282843 0.742650 0.282843 O\n0.282843 0.282843 0.742650 O\n0.742650 0.282843 0.282843 O\n0.717157 0.257350 0.717157 O\n0.717157 0.717157 0.257350 O\n0.257350 0.717157 0.717157 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"P",
"O"
],
"chemical_system": "Ba-O-P-Sr",
"density": 4.619270978177011,
"density_atomic": 0.07196531397551931,
"volume": 180.64258017997747,
"volume_molar": 8.368115731487773,
"formula_full": "Ba1 Sr2 P2 O8",
"formula_reduced": "BaSr2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -98.57414791,
"energy_per_atom": -7.582626762307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.07814791,
"band_gap": 5.335100000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.433000Z",
"spacegroup": 166
},
{
"id": "mp-554803",
"created_at": "2022-09-04T14:42:45.982210Z",
"structure_string": "V4 Pb4 Cl4 O12\n1.0\n5.359289 0.000000 0.000000\n0.000000 7.312461 0.000000\n0.000000 0.000000 10.570388\nV Pb Cl O\n4 4 4 12\ndirect\n0.750000 0.933007 0.528047 V\n0.250000 0.433007 0.971953 V\n0.750000 0.566993 0.028047 V\n0.250000 0.066993 0.471953 V\n0.750000 0.389352 0.657645 Pb\n0.750000 0.110648 0.157645 Pb\n0.250000 0.889352 0.842355 Pb\n0.250000 0.610648 0.342355 Pb\n0.250000 0.550540 0.605218 Cl\n0.250000 0.949460 0.105218 Cl\n0.750000 0.449460 0.394782 Cl\n0.750000 0.050540 0.894782 Cl\n0.007983 0.612842 0.915022 O\n0.250000 0.230323 0.365053 O\n0.750000 0.769677 0.634947 O\n0.507983 0.112842 0.584978 O\n0.992017 0.112842 0.584978 O\n0.992017 0.387158 0.084978 O\n0.492017 0.612842 0.915022 O\n0.007983 0.887158 0.415022 O\n0.507983 0.387158 0.084978 O\n0.750000 0.730323 0.134947 O\n0.492017 0.887158 0.415022 O\n0.250000 0.269677 0.865053 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"V",
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pb-V",
"density": 5.477167228707442,
"density_atomic": 0.057936142128448276,
"volume": 414.249190890039,
"volume_molar": 10.394445571899686,
"formula_full": "V4 Pb4 Cl4 O12",
"formula_reduced": "VPbClO3",
"formula_anonymous": "ABCD3",
"energy": -167.14315623,
"energy_per_atom": -6.96429817625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.64315623,
"band_gap": 2.3699000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.379000Z",
"spacegroup": 62
},
{
"id": "mp-625740",
"created_at": "2022-09-04T14:46:29.447688Z",
"structure_string": "H4 W4 O14\n1.0\n-3.669391 3.720173 5.243499\n3.669391 -3.720173 5.243499\n3.669391 3.720173 -5.243499\nH W O\n4 4 14\ndirect\n0.560195 0.407804 0.652391 H\n0.018106 0.819491 0.698615 H\n0.244588 0.592196 0.152391 H\n0.879124 0.180509 0.198615 H\n0.546531 0.000000 0.546531 W\n0.469322 0.985196 0.984126 W\n0.998930 0.014804 0.484126 W\n0.546531 0.500000 0.046531 W\n0.163184 0.298575 0.737814 O\n0.578478 0.820806 0.648197 O\n0.578478 0.430280 0.257672 O\n0.163184 0.925370 0.364609 O\n0.475931 0.314835 0.661096 O\n0.132866 0.911907 0.720959 O\n0.827392 0.569720 0.148197 O\n0.439239 0.074630 0.237814 O\n0.439239 0.701425 0.864609 O\n0.827392 0.179194 0.757672 O\n0.346261 0.685165 0.161096 O\n0.809053 0.088093 0.220959 O\n0.499533 0.147246 0.852288 O\n0.705042 0.852754 0.352288 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"H",
"W",
"O"
],
"chemical_system": "H-O-W",
"density": 5.587402135747981,
"density_atomic": 0.07683947202785346,
"volume": 286.31118121198494,
"volume_molar": 7.837301065547457,
"formula_full": "H4 W4 O14",
"formula_reduced": "H2W2O7",
"formula_anonymous": "A2B2C7",
"energy": -170.40011981,
"energy_per_atom": -7.745459991363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.03011981,
"band_gap": 2.1073,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.582000Z",
"spacegroup": 46
},
{
"id": "mp-1245145",
"created_at": "2022-09-04T14:44:58.417590Z",
"structure_string": "Al25 F75\n1.0\n10.205417 0.107018 0.147715\n0.116055 10.744038 -0.094039\n0.155933 -0.100554 11.066943\nAl F\n25 75\ndirect\n0.685758 0.919213 0.128649 Al\n0.256196 0.256095 0.964041 Al\n0.922465 0.592624 0.939109 Al\n0.609445 0.071769 0.425700 Al\n0.049265 0.415211 0.407497 Al\n0.131339 0.256645 0.738613 Al\n0.702383 0.234893 0.080224 Al\n0.311571 0.617745 0.326492 Al\n0.022371 0.620663 0.650462 Al\n0.125083 0.917043 0.276800 Al\n0.900698 0.913618 0.693050 Al\n0.553795 0.198918 0.785052 Al\n0.008201 0.905692 0.991879 Al\n0.346798 0.706751 0.633398 Al\n0.632218 0.607477 0.360714 Al\n0.204166 0.984819 0.578130 Al\n0.830037 0.230226 0.604777 Al\n0.976620 0.198122 0.153317 Al\n0.594531 0.716577 0.968797 Al\n0.581568 0.468767 0.648153 Al\n0.412365 0.091793 0.200098 Al\n0.913992 0.716279 0.439450 Al\n0.387679 0.323192 0.415723 Al\n0.549742 0.880373 0.703596 Al\n0.357964 0.570834 0.009024 Al\n0.032260 0.070855 0.257082 F\n0.147363 0.356539 0.875867 F\n0.534906 0.021101 0.790149 F\n0.509788 0.962607 0.137538 F\n0.751373 0.721695 0.373953 F\n0.616835 0.203971 0.936092 F\n0.356395 0.034920 0.595403 F\n0.097383 0.860703 0.130371 F\n0.752444 0.145203 0.476837 F\n0.895088 0.069864 0.634078 F\n0.523463 0.186587 0.632787 F\n0.538519 0.230176 0.408937 F\n0.373839 0.832705 0.743819 F\n0.271114 0.994683 0.224067 F\n0.856041 0.875766 0.102579 F\n0.992432 0.063648 0.044759 F\n0.422759 0.739182 0.011587 F\n0.062145 0.480987 0.563603 F\n0.327412 0.620016 0.488018 F\n0.610675 0.562499 0.507343 F\n0.948887 0.754208 0.729531 F\n0.068503 0.704495 0.510831 F\n0.598590 0.967944 0.543369 F\n0.688726 0.486419 0.282985 F\n0.212076 0.333177 0.441749 F\n0.943597 0.298481 0.486499 F\n0.023613 0.326078 0.271582 F\n0.641239 0.750083 0.140614 F\n0.575619 0.751985 0.812729 F\n0.961327 0.284925 0.712607 F\n0.720898 0.362604 0.585057 F\n0.388114 0.223980 0.854090 F\n0.128492 0.250426 0.082046 F\n0.151403 0.908147 0.912067 F\n0.078987 0.924771 0.669098 F\n0.339063 0.222021 0.290013 F\n0.136434 0.138512 0.617032 F\n0.985976 0.816791 0.326935 F\n0.324119 0.593167 0.164999 F\n0.227546 0.601398 0.926874 F\n0.693565 0.978078 0.295624 F\n0.908347 0.947642 0.855032 F\n0.813296 0.209390 0.222739 F\n0.875381 0.259812 0.028198 F\n0.235987 0.770257 0.308744 F\n0.757395 0.638991 0.948516 F\n0.454378 0.396314 0.544111 F\n0.690961 0.551113 0.728427 F\n0.463190 0.029515 0.350982 F\n0.731539 0.195393 0.738216 F\n0.546899 0.368934 0.770835 F\n0.406333 0.458746 0.328862 F\n0.484660 0.679330 0.322466 F\n0.728160 0.888829 0.710209 F\n0.554389 0.189518 0.176825 F\n0.527273 0.555243 0.966265 F\n0.166764 0.527520 0.334763 F\n0.937603 0.551505 0.372249 F\n0.167907 0.145743 0.852438 F\n0.729176 0.066447 0.071453 F\n0.659962 0.386367 0.080758 F\n0.879579 0.857592 0.532261 F\n0.512950 0.767647 0.584842 F\n0.863903 0.625302 0.571100 F\n0.334776 0.399927 0.019394 F\n0.267602 0.828888 0.549817 F\n0.245472 0.341307 0.668993 F\n0.972239 0.541255 0.792306 F\n0.654972 0.873099 0.971876 F\n0.987384 0.736688 0.960556 F\n0.343955 0.146959 0.061124 F\n0.963471 0.499951 0.049201 F\n0.435257 0.575934 0.691920 F\n0.189259 0.650568 0.693045 F\n0.143913 0.979971 0.429314 F\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 2.874059209225793,
"density_atomic": 0.08244181627653588,
"volume": 1212.9766727187139,
"volume_molar": 7.304716261708546,
"formula_full": "Al25 F75",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -606.7788792399999,
"energy_per_atom": -6.067788792399999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -572.12887924,
"band_gap": 5.4932,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.679000Z",
"spacegroup": 1
}
]
}