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=-is_stable&page=12174",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12172",
"results": [
{
"id": "mp-1210987",
"created_at": "2022-09-04T14:45:55.387442Z",
"structure_string": "Lu4 Sn2 Au4\n1.0\n8.264489 0.000000 0.000000\n0.000000 8.264489 0.000000\n0.000000 0.000000 3.495674\nLu Sn Au\n4 2 4\ndirect\n0.842128 0.342128 0.500000 Lu\n0.157872 0.657872 0.500000 Lu\n0.342128 0.157872 0.500000 Lu\n0.657872 0.842128 0.500000 Lu\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.634259 0.134259 0.000000 Au\n0.365741 0.865741 0.000000 Au\n0.134259 0.365741 0.000000 Au\n0.865741 0.634259 0.000000 Au\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Lu",
"Sn",
"Au"
],
"chemical_system": "Au-Lu-Sn",
"density": 11.998144833381351,
"density_atomic": 0.04188293074749847,
"volume": 238.76075101543046,
"volume_molar": 14.378508505782351,
"formula_full": "Lu4 Sn2 Au4",
"formula_reduced": "Lu2SnAu2",
"formula_anonymous": "AB2C2",
"energy": -45.27111977,
"energy_per_atom": -4.527111977,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.27111977,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0591522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.532000Z",
"spacegroup": 127
},
{
"id": "mp-766544",
"created_at": "2022-09-04T14:45:55.391448Z",
"structure_string": "Li4 Mn4 Si6 O20\n1.0\n2.800167 4.749369 0.000000\n-2.800167 4.749369 0.000000\n0.000000 1.408557 16.140365\nLi Mn Si O\n4 4 6 20\ndirect\n0.589339 0.793668 0.774280 Li\n0.793668 0.589339 0.274280 Li\n0.362795 0.153149 0.550682 Li\n0.153149 0.362795 0.050682 Li\n0.011624 0.806890 0.577161 Mn\n0.806890 0.011624 0.077161 Mn\n0.206607 0.971378 0.919678 Mn\n0.971378 0.206607 0.419678 Mn\n0.886389 0.115196 0.749806 Si\n0.667874 0.489168 0.599085 Si\n0.529873 0.305903 0.902068 Si\n0.489168 0.667874 0.099085 Si\n0.305903 0.529873 0.402068 Si\n0.115196 0.886389 0.249806 Si\n0.929607 0.872872 0.690666 O\n0.872872 0.929607 0.190666 O\n0.775936 0.417089 0.696511 O\n0.507127 0.611587 0.889661 O\n0.911033 0.226967 0.544533 O\n0.798390 0.099739 0.959416 O\n0.656626 0.782062 0.570594 O\n0.782062 0.656626 0.070594 O\n0.611587 0.507127 0.389661 O\n0.626182 0.144472 0.813164 O\n0.417089 0.775936 0.196511 O\n0.376408 0.483390 0.594167 O\n0.249342 0.303412 0.936282 O\n0.303412 0.249342 0.436282 O\n0.226967 0.911033 0.044533 O\n0.099739 0.798390 0.459416 O\n0.483390 0.376408 0.094167 O\n0.144472 0.626182 0.313164 O\n0.154768 0.045256 0.802240 O\n0.045256 0.154768 0.302240 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.8469107706527716,
"density_atomic": 0.07919827517212281,
"volume": 429.302278693662,
"volume_molar": 7.6038786790646515,
"formula_full": "Li4 Mn4 Si6 O20",
"formula_reduced": "Li2Mn2Si3O10",
"formula_anonymous": "A2B2C3D10",
"energy": -267.55906359,
"energy_per_atom": -7.8693842232352935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.14706359,
"band_gap": 0.9698,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0004971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.778000Z",
"spacegroup": 9
},
{
"id": "mp-761266",
"created_at": "2022-09-04T14:45:55.392129Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.627381 0.000000 0.000000\n-0.666626 8.604681 0.000000\n-3.509950 -3.779029 11.644677\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.994375 0.001805 0.874292 Li\n0.995114 0.006647 0.376272 Li\n0.711769 0.287513 0.625751 Li\n0.500740 0.500065 0.749375 Li\n0.711653 0.287767 0.124812 Li\n0.500458 0.500835 0.500421 Li\n0.285266 0.710584 0.873780 Li\n0.499732 0.499671 0.250682 Li\n0.499499 0.498509 0.999030 Li\n0.289565 0.712515 0.376560 Li\n0.003751 0.992476 0.626322 Li\n0.004930 0.996983 0.124189 Li\n0.942552 0.624653 0.933638 Mn\n0.625301 0.942791 0.683842 Mn\n0.377339 0.058263 0.818883 V\n0.379173 0.057461 0.321141 V\n0.058020 0.378855 0.570829 V\n0.058054 0.376980 0.069484 V\n0.943733 0.619176 0.430379 V\n0.619301 0.943335 0.180082 V\n0.714039 0.286210 0.875015 P\n0.335275 0.139098 0.567784 P\n0.139320 0.335498 0.818210 P\n0.713699 0.286545 0.375085 P\n0.339016 0.137211 0.068283 P\n0.137135 0.338514 0.317911 P\n0.867124 0.660446 0.683694 P\n0.660656 0.867348 0.932035 P\n0.288087 0.716066 0.625459 P\n0.861831 0.660919 0.181193 P\n0.661075 0.861931 0.432991 P\n0.284962 0.712553 0.125012 P\n0.339114 0.012709 0.954042 O\n0.386287 0.054369 0.663129 O\n0.827525 0.256512 0.982876 O\n0.339584 0.012011 0.455066 O\n0.737144 0.170610 0.763551 O\n0.159040 0.151124 0.798982 O\n0.538362 0.265766 0.884567 O\n0.150489 0.159689 0.547813 O\n0.398706 0.049271 0.162959 O\n0.827823 0.259916 0.484073 O\n0.740714 0.171755 0.266642 O\n0.157151 0.154987 0.303060 O\n0.454298 0.296266 0.601296 O\n0.054351 0.386152 0.913386 O\n0.012986 0.339254 0.704772 O\n0.740157 0.461549 0.864466 O\n0.537470 0.263616 0.383544 O\n0.296535 0.454799 0.851777 O\n0.155617 0.156608 0.054517 O\n0.456162 0.295899 0.102458 O\n0.049552 0.398132 0.412688 O\n0.706014 0.546594 0.648899 O\n0.011151 0.339718 0.204223 O\n0.737000 0.462428 0.365696 O\n0.265534 0.539127 0.632933 O\n0.990030 0.658358 0.799234 O\n0.295504 0.455749 0.351846 O\n0.952881 0.597083 0.587953 O\n0.547838 0.706027 0.898415 O\n0.844764 0.856837 0.946341 O\n0.703382 0.544072 0.147239 O\n0.463980 0.740805 0.615368 O\n0.263884 0.537450 0.135130 O\n0.987173 0.660393 0.295308 O\n0.950484 0.599156 0.086241 O\n0.543131 0.703772 0.397962 O\n0.855321 0.844274 0.697419 O\n0.258907 0.827413 0.734169 O\n0.171713 0.742398 0.516705 O\n0.595305 0.953061 0.835767 O\n0.844093 0.841043 0.445865 O\n0.460850 0.737222 0.115947 O\n0.842101 0.843946 0.194362 O\n0.256834 0.828452 0.232648 O\n0.662969 0.986963 0.548437 O\n0.170864 0.736660 0.013626 O\n0.601242 0.950387 0.338417 O\n0.655434 0.990392 0.045750 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.1473663914792565,
"density_atomic": 0.09254411110253694,
"volume": 864.4526274757956,
"volume_molar": 6.507319253763856,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -610.11645643,
"energy_per_atom": -7.626455705374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.60445643,
"band_gap": 0.2430999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.829000Z",
"spacegroup": 1
},
{
"id": "mp-1219194",
"created_at": "2022-09-04T14:45:55.394910Z",
"structure_string": "Sm12 Ta4 Ti8 O42\n1.0\n5.207995 5.210867 0.000000\n-5.207995 5.210867 0.000000\n0.000000 5.014750 15.613021\nSm Ta Ti O\n12 4 8 42\ndirect\n0.336272 0.334077 0.337857 Sm\n0.663728 0.665923 0.662143 Sm\n0.000000 0.000000 0.000000 Sm\n0.826231 0.332028 0.336975 Sm\n0.173769 0.667972 0.663025 Sm\n0.500000 0.000000 0.000000 Sm\n0.665923 0.663728 0.162143 Sm\n0.000000 0.000000 0.500000 Sm\n0.334077 0.336272 0.837857 Sm\n0.667972 0.173769 0.163025 Sm\n0.000000 0.500000 0.500000 Sm\n0.332028 0.826231 0.836975 Sm\n0.832172 0.826776 0.333722 Ta\n0.167828 0.173224 0.666278 Ta\n0.173224 0.167828 0.166278 Ta\n0.826776 0.832172 0.833722 Ta\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.337518 0.823303 0.337965 Ti\n0.662482 0.176697 0.662035 Ti\n0.500000 0.500000 0.500000 Ti\n0.823303 0.337518 0.837965 Ti\n0.176697 0.662482 0.162035 Ti\n0.500000 0.000000 0.500000 Ti\n0.530709 0.279639 0.443997 O\n0.862403 0.610145 0.781359 O\n0.193356 0.944207 0.113982 O\n0.720361 0.469291 0.056003 O\n0.055793 0.806644 0.386018 O\n0.389855 0.137597 0.718641 O\n0.326152 0.673848 0.250000 O\n0.668245 0.999384 0.583083 O\n0.000616 0.331755 0.916917 O\n0.926726 0.073274 0.250000 O\n0.251440 0.413558 0.583455 O\n0.586442 0.748560 0.916545 O\n0.923789 0.673340 0.250561 O\n0.251378 0.001052 0.584823 O\n0.581600 0.328849 0.917568 O\n0.326660 0.076211 0.249439 O\n0.671151 0.418400 0.582432 O\n0.998948 0.748622 0.915177 O\n0.806644 0.055793 0.886018 O\n0.137597 0.389855 0.218641 O\n0.469291 0.720361 0.556003 O\n0.610145 0.862403 0.281359 O\n0.944207 0.193356 0.613982 O\n0.279639 0.530709 0.943997 O\n0.999384 0.668245 0.083083 O\n0.331755 0.000616 0.416917 O\n0.673848 0.326152 0.750000 O\n0.413558 0.251440 0.083455 O\n0.748560 0.586442 0.416545 O\n0.073274 0.926726 0.750000 O\n0.418400 0.671151 0.082432 O\n0.748622 0.998948 0.415177 O\n0.076211 0.326660 0.749439 O\n0.001052 0.251378 0.084823 O\n0.328849 0.581600 0.417568 O\n0.673340 0.923789 0.750561 O\n0.709056 0.959269 0.083171 O\n0.040731 0.290944 0.416829 O\n0.375352 0.624648 0.750000 O\n0.624648 0.375352 0.250000 O\n0.959269 0.709056 0.583171 O\n0.290944 0.040731 0.916829 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Sm",
"Ta",
"Ti",
"O"
],
"chemical_system": "O-Sm-Ta-Ti",
"density": 7.021034779101802,
"density_atomic": 0.07788367733429025,
"volume": 847.4176137923812,
"volume_molar": 7.7322244738803585,
"formula_full": "Sm12 Ta4 Ti8 O42",
"formula_reduced": "Sm6Ta2Ti4O21",
"formula_anonymous": "A2B4C6D21",
"energy": -616.8050382,
"energy_per_atom": -9.345530881818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -587.9510382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0025237,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.559000Z",
"spacegroup": 15
},
{
"id": "mp-30957",
"created_at": "2022-09-04T14:45:55.399486Z",
"structure_string": "Pr2 P6 O18\n1.0\n4.336027 -5.682283 0.000000\n4.336027 5.682283 0.000000\n0.000000 0.000000 7.432306\nPr P O\n2 6 18\ndirect\n0.626614 0.626614 0.500000 Pr\n0.373386 0.373386 0.000000 Pr\n0.166997 0.816188 0.453039 P\n0.833003 0.183812 0.953039 P\n0.816188 0.166997 0.546961 P\n0.183812 0.833003 0.046961 P\n0.248751 0.248751 0.500000 P\n0.751249 0.751249 0.000000 P\n0.248110 0.030385 0.540935 O\n0.751890 0.969615 0.040935 O\n0.030385 0.248110 0.459065 O\n0.969615 0.751890 0.959065 O\n0.327964 0.364546 0.667139 O\n0.672036 0.635454 0.167139 O\n0.364546 0.327964 0.332861 O\n0.635454 0.672036 0.832861 O\n0.281296 0.672978 0.037223 O\n0.718704 0.327022 0.537223 O\n0.672978 0.281296 0.962777 O\n0.327022 0.718704 0.462777 O\n0.279501 0.024954 0.964390 O\n0.720499 0.975046 0.464390 O\n0.024954 0.279501 0.035610 O\n0.975046 0.720499 0.535610 O\n0.126721 0.873279 0.250000 O\n0.873279 0.126721 0.750000 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Pr",
"P",
"O"
],
"chemical_system": "O-P-Pr",
"density": 3.4260972507306904,
"density_atomic": 0.07099126794743452,
"volume": 366.2422260051997,
"volume_molar": 8.482931681765558,
"formula_full": "Pr2 P6 O18",
"formula_reduced": "Pr(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -208.73758153,
"energy_per_atom": -8.028368520384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.37158153,
"band_gap": 5.4848,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.574000Z",
"spacegroup": 20
},
{
"id": "mp-9831",
"created_at": "2022-09-04T14:45:55.400257Z",
"structure_string": "La1 Ga1 O3\n1.0\n4.599907 0.000000 0.000000\n0.000000 4.599907 0.000000\n0.000000 0.000000 4.599907\nLa Ga O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"Ga",
"O"
],
"chemical_system": "Ga-La-O",
"density": 4.378282016363295,
"density_atomic": 0.05137157139323854,
"volume": 97.33009647935539,
"volume_molar": 11.722710823661172,
"formula_full": "La1 Ga1 O3",
"formula_reduced": "LaGaO3",
"formula_anonymous": "ABC3",
"energy": -31.2413074,
"energy_per_atom": -6.24826148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.1803074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0005082,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.803000Z",
"spacegroup": 221
},
{
"id": "mp-999267",
"created_at": "2022-09-04T14:45:55.402151Z",
"structure_string": "Rb1 Sn1 S2\n1.0\n7.790529 -2.041261 0.000000\n7.790529 2.041261 0.000000\n7.255681 0.000000 3.494879\nRb Sn S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Sn\n0.769393 0.769393 0.769393 S\n0.230607 0.230607 0.230607 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"S"
],
"chemical_system": "Rb-S-Sn",
"density": 4.0082497048776675,
"density_atomic": 0.03598589967543759,
"volume": 111.15464768358218,
"volume_molar": 16.7347233619685,
"formula_full": "Rb1 Sn1 S2",
"formula_reduced": "RbSnS2",
"formula_anonymous": "ABC2",
"energy": -16.93022468,
"energy_per_atom": -4.23255617,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.92422468,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2417552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.809000Z",
"spacegroup": 166
},
{
"id": "mp-24006",
"created_at": "2022-09-04T14:45:55.372381Z",
"structure_string": "Mg4 H48 Br8 O48\n1.0\n10.595942 0.000000 0.000000\n0.000000 10.595942 0.000000\n0.000000 0.000000 10.595942\nMg H Br O\n4 48 8 48\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.259413 0.030415 0.426356 H\n0.759413 0.469585 0.573644 H\n0.740587 0.530415 0.073644 H\n0.469585 0.573644 0.759413 H\n0.073644 0.740587 0.530415 H\n0.573644 0.759413 0.469585 H\n0.030415 0.426356 0.259413 H\n0.426356 0.259413 0.030415 H\n0.530415 0.073644 0.740587 H\n0.969585 0.926356 0.240587 H\n0.926356 0.240587 0.969585 H\n0.240587 0.969585 0.926356 H\n0.259413 0.469585 0.926356 H\n0.530415 0.426356 0.240587 H\n0.926356 0.259413 0.469585 H\n0.426356 0.240587 0.530415 H\n0.969585 0.573644 0.740587 H\n0.573644 0.740587 0.969585 H\n0.469585 0.926356 0.259413 H\n0.030415 0.073644 0.759413 H\n0.073644 0.759413 0.030415 H\n0.759413 0.030415 0.073644 H\n0.578671 0.031402 0.255688 H\n0.078671 0.468598 0.744312 H\n0.421329 0.531402 0.244312 H\n0.468598 0.744312 0.078671 H\n0.244312 0.421329 0.531402 H\n0.744312 0.078671 0.468598 H\n0.031402 0.255688 0.578671 H\n0.255688 0.578671 0.031402 H\n0.531402 0.244312 0.421329 H\n0.968598 0.755688 0.921329 H\n0.755688 0.921329 0.968598 H\n0.921329 0.968598 0.755688 H\n0.421329 0.968598 0.744312 H\n0.921329 0.531402 0.255688 H\n0.578671 0.468598 0.755688 H\n0.531402 0.255688 0.921329 H\n0.755688 0.578671 0.468598 H\n0.255688 0.921329 0.531402 H\n0.968598 0.744312 0.421329 H\n0.744312 0.421329 0.968598 H\n0.468598 0.755688 0.578671 H\n0.031402 0.244312 0.078671 H\n0.244312 0.078671 0.031402 H\n0.078671 0.031402 0.244312 H\n0.740587 0.969585 0.573644 H\n0.240587 0.530415 0.426356 H\n0.248420 0.748420 0.751580 Br\n0.751580 0.248420 0.748420 Br\n0.748420 0.751580 0.248420 Br\n0.251580 0.251580 0.251580 Br\n0.748420 0.748420 0.748420 Br\n0.751580 0.251580 0.248420 Br\n0.248420 0.751580 0.251580 Br\n0.251580 0.248420 0.751580 Br\n0.960912 0.034957 0.808798 O\n0.808798 0.960912 0.034957 O\n0.034957 0.808798 0.960912 O\n0.465043 0.191202 0.460912 O\n0.308798 0.539088 0.965043 O\n0.965043 0.308798 0.539088 O\n0.960912 0.465043 0.308798 O\n0.191202 0.460912 0.465043 O\n0.534957 0.691202 0.039088 O\n0.460912 0.465043 0.191202 O\n0.039088 0.534957 0.691202 O\n0.539088 0.965043 0.308798 O\n0.539088 0.534957 0.808798 O\n0.465043 0.308798 0.960912 O\n0.808798 0.539088 0.534957 O\n0.308798 0.960912 0.465043 O\n0.034957 0.691202 0.460912 O\n0.691202 0.460912 0.034957 O\n0.534957 0.808798 0.539088 O\n0.965043 0.191202 0.039088 O\n0.191202 0.039088 0.965043 O\n0.039088 0.965043 0.191202 O\n0.671511 0.138810 0.168431 O\n0.171511 0.361190 0.831569 O\n0.328489 0.638810 0.331569 O\n0.361190 0.831569 0.171511 O\n0.331569 0.328489 0.638810 O\n0.831569 0.171511 0.361190 O\n0.138810 0.168431 0.671511 O\n0.168431 0.671511 0.138810 O\n0.638810 0.331569 0.328489 O\n0.861190 0.668431 0.828489 O\n0.668431 0.828489 0.861190 O\n0.828489 0.861190 0.668431 O\n0.328489 0.861190 0.831569 O\n0.828489 0.638810 0.168431 O\n0.671511 0.361190 0.668431 O\n0.638810 0.168431 0.828489 O\n0.668431 0.671511 0.361190 O\n0.168431 0.828489 0.638810 O\n0.861190 0.831569 0.328489 O\n0.831569 0.328489 0.861190 O\n0.361190 0.668431 0.671511 O\n0.138810 0.331569 0.171511 O\n0.331569 0.171511 0.138810 O\n0.171511 0.138810 0.331569 O\n0.460912 0.034957 0.691202 O\n0.691202 0.039088 0.534957 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Mg",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-Mg-O",
"density": 2.167440134311674,
"density_atomic": 0.09078310619837553,
"volume": 1189.6486529553508,
"volume_molar": 6.63354781763103,
"formula_full": "Mg4 H48 Br8 O48",
"formula_reduced": "MgH12(BrO6)2",
"formula_anonymous": "AB2C12D12",
"energy": -547.60562318,
"energy_per_atom": -5.070422436851851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -514.62962318,
"band_gap": 4.9018,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0986899,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.952000Z",
"spacegroup": 205
},
{
"id": "mp-1078960",
"created_at": "2022-09-04T14:45:55.377457Z",
"structure_string": "As1 N1 F6\n1.0\n3.222478 -3.615443 0.000000\n3.222478 3.615443 0.000000\n-0.833849 0.000000 4.770795\nAs N F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 N\n0.773881 0.715873 0.085370 F\n0.085370 0.773881 0.715873 F\n0.715873 0.085370 0.773881 F\n0.226119 0.284127 0.914630 F\n0.914630 0.226119 0.284127 F\n0.284127 0.914630 0.226119 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"As",
"N",
"F"
],
"chemical_system": "As-F-N",
"density": 3.0310910259936277,
"density_atomic": 0.07196440779117441,
"volume": 111.16606452476228,
"volume_molar": 8.368221103792012,
"formula_full": "As1 N1 F6",
"formula_reduced": "AsNF6",
"formula_anonymous": "ABC6",
"energy": -34.03931818,
"energy_per_atom": -4.2549147725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.26731818,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.876000Z",
"spacegroup": 148
},
{
"id": "mp-1210762",
"created_at": "2022-09-04T14:45:55.393767Z",
"structure_string": "Mg2 W2 O10\n1.0\n5.714482 -0.064892 -0.435022\n-1.903988 5.663078 -1.242602\n0.137836 -0.094239 7.010807\nMg W O\n2 2 10\ndirect\n0.115248 0.220695 0.687142 Mg\n0.884752 0.779305 0.312858 Mg\n0.255864 0.370703 0.248372 W\n0.744136 0.629297 0.751628 W\n0.141571 0.616581 0.314353 O\n0.858429 0.383419 0.685647 O\n0.111496 0.136790 0.375777 O\n0.888504 0.863210 0.624223 O\n0.172068 0.251431 0.983814 O\n0.827932 0.748569 0.016186 O\n0.371165 0.046494 0.754853 O\n0.628835 0.953506 0.245147 O\n0.588382 0.480824 0.303427 O\n0.411618 0.519176 0.696573 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"W",
"O"
],
"chemical_system": "Mg-O-W",
"density": 4.241428575657428,
"density_atomic": 0.06205182146457509,
"volume": 225.61787340912295,
"volume_molar": 9.705018511725712,
"formula_full": "Mg2 W2 O10",
"formula_reduced": "MgWO5",
"formula_anonymous": "ABC5",
"energy": -104.81752769,
"energy_per_atom": -7.486966263571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.07152769,
"band_gap": 0.8542,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.091000Z",
"spacegroup": 2
},
{
"id": "mp-696825",
"created_at": "2022-09-04T14:45:55.401942Z",
"structure_string": "Ca4 Al4 Fe2 Si6 H2 O26\n1.0\n5.715017 0.000000 0.000000\n0.000000 9.008291 0.000000\n0.000000 4.396102 9.269853\nCa Al Fe Si H O\n4 4 2 6 2 26\ndirect\n0.250000 0.244934 0.151108 Ca\n0.750000 0.755066 0.848892 Ca\n0.250000 0.393744 0.423763 Ca\n0.750000 0.606256 0.576237 Ca\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.750000 0.706110 0.224263 Fe\n0.250000 0.293890 0.775737 Fe\n0.250000 0.661224 0.047415 Si\n0.750000 0.338776 0.952585 Si\n0.750000 0.314028 0.274865 Si\n0.250000 0.685972 0.725135 Si\n0.250000 0.816137 0.319010 Si\n0.750000 0.183863 0.680990 Si\n0.750000 0.945137 0.325745 H\n0.250000 0.054863 0.674255 H\n0.493310 0.767239 0.039530 O\n0.993310 0.232761 0.960470 O\n0.506690 0.232761 0.960470 O\n0.006690 0.767239 0.039530 O\n0.480628 0.695479 0.357271 O\n0.980628 0.304521 0.642729 O\n0.519372 0.304521 0.642729 O\n0.019372 0.695479 0.357271 O\n0.513775 0.203478 0.338376 O\n0.013775 0.796522 0.661624 O\n0.486225 0.796522 0.661624 O\n0.986225 0.203478 0.338376 O\n0.750000 0.948666 0.128348 O\n0.250000 0.051334 0.871652 O\n0.250000 0.958184 0.145992 O\n0.750000 0.041816 0.854008 O\n0.250000 0.932527 0.408155 O\n0.750000 0.067473 0.591845 O\n0.250000 0.485516 0.181522 O\n0.750000 0.514484 0.818478 O\n0.750000 0.471489 0.310943 O\n0.250000 0.528511 0.689057 O\n0.750000 0.374467 0.098251 O\n0.250000 0.625533 0.901749 O\n0.750000 0.916366 0.429911 O\n0.250000 0.083634 0.570089 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Ca",
"Al",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-Fe-H-O-Si",
"density": 3.3627289123001893,
"density_atomic": 0.09219765936000254,
"volume": 477.2355426963063,
"volume_molar": 6.5317718495276065,
"formula_full": "Ca4 Al4 Fe2 Si6 H2 O26",
"formula_reduced": "Ca2Al2FeSi3HO13",
"formula_anonymous": "ABC2D2E3F13",
"energy": -343.42953641,
"energy_per_atom": -7.80521673659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.05553641,
"band_gap": 2.1070999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0009556,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.783000Z",
"spacegroup": 11
},
{
"id": "mp-756517",
"created_at": "2022-09-04T14:45:55.409312Z",
"structure_string": "Na6 Cu2 B2 P2 O14\n1.0\n6.484972 0.000000 0.000000\n0.000000 5.222122 0.000000\n0.000000 0.179908 9.005898\nNa Cu B P O\n6 2 2 2 14\ndirect\n0.750000 0.240699 0.918850 Na\n0.998934 0.753890 0.741126 Na\n0.501066 0.753890 0.741126 Na\n0.498934 0.246110 0.258874 Na\n0.001066 0.246110 0.258874 Na\n0.250000 0.759301 0.081150 Na\n0.250000 0.225610 0.657695 Cu\n0.750000 0.774390 0.342305 Cu\n0.250000 0.263851 0.935125 B\n0.750000 0.736149 0.064875 B\n0.750000 0.296805 0.577973 P\n0.250000 0.703195 0.422027 P\n0.750000 0.714288 0.915911 O\n0.250000 0.032173 0.862704 O\n0.250000 0.472525 0.837145 O\n0.937322 0.220640 0.679293 O\n0.562678 0.220640 0.679293 O\n0.750000 0.592817 0.548053 O\n0.250000 0.845665 0.569292 O\n0.750000 0.154335 0.430708 O\n0.250000 0.407183 0.451947 O\n0.437322 0.779360 0.320707 O\n0.062678 0.779360 0.320707 O\n0.750000 0.527475 0.162855 O\n0.750000 0.967827 0.137296 O\n0.250000 0.285712 0.084089 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Cu",
"B",
"P",
"O"
],
"chemical_system": "B-Cu-Na-O-P",
"density": 3.1175399907151076,
"density_atomic": 0.08524937529065435,
"volume": 304.9875721828346,
"volume_molar": 7.064146498983424,
"formula_full": "Na6 Cu2 B2 P2 O14",
"formula_reduced": "Na3CuBPO7",
"formula_anonymous": "ABCD3E7",
"energy": -167.38065271,
"energy_per_atom": -6.437717411923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.76265271,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9921886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.243000Z",
"spacegroup": 11
}
]
}