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=-formation_energy_per_atom&page=10227",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=10225",
"results": [
{
"id": "mp-622930",
"created_at": "2022-09-04T14:40:58.551480Z",
"structure_string": "Ba8 In12 O26\n1.0\n-2.940908 6.022145 10.701522\n2.940908 -6.022145 10.701522\n2.940908 6.022145 -10.701522\nBa In O\n8 12 26\ndirect\n0.027614 0.161861 0.876971 Ba\n0.715110 0.349357 0.376971 Ba\n0.212795 0.340473 0.879065 Ba\n0.284890 0.661861 0.634247 Ba\n0.972386 0.849357 0.134247 Ba\n0.461408 0.840473 0.627678 Ba\n0.787205 0.666269 0.127678 Ba\n0.538592 0.166269 0.379065 Ba\n0.344511 0.961801 0.399913 In\n0.087953 0.519202 0.682684 In\n0.561888 0.461801 0.117291 In\n0.373625 0.252281 0.126725 In\n0.626375 0.753100 0.878656 In\n0.655489 0.055403 0.617291 In\n0.912047 0.594730 0.431249 In\n0.438112 0.555403 0.899913 In\n0.163481 0.094730 0.182684 In\n0.836519 0.019202 0.931249 In\n0.125556 0.752281 0.378656 In\n0.874444 0.253100 0.626725 In\n0.496478 0.999727 0.002447 O\n0.991859 0.365432 0.623167 O\n0.466486 0.924733 0.299813 O\n0.251819 0.429476 0.612955 O\n0.748181 0.361136 0.177657 O\n0.375080 0.333327 0.799813 O\n0.008141 0.631308 0.373574 O\n0.000000 0.283016 0.283016 O\n0.000000 0.783016 0.783016 O\n0.533514 0.833327 0.458247 O\n0.503522 0.505969 0.503249 O\n0.241175 0.999754 0.754333 O\n0.758825 0.513158 0.758580 O\n0.476836 0.337649 0.101997 O\n0.997280 0.499727 0.003249 O\n0.754579 0.013158 0.254333 O\n0.002720 0.005969 0.502447 O\n0.257735 0.131308 0.123167 O\n0.235652 0.837649 0.360813 O\n0.183479 0.861136 0.112955 O\n0.764348 0.125162 0.601997 O\n0.523164 0.625162 0.860813 O\n0.245421 0.499754 0.258580 O\n0.624920 0.424733 0.958247 O\n0.816521 0.929476 0.677657 O\n0.742265 0.865432 0.873574 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Ba",
"In",
"O"
],
"chemical_system": "Ba-In-O",
"density": 6.335366238797598,
"density_atomic": 0.06067637752265813,
"volume": 758.120406624842,
"volume_molar": 9.925016960267902,
"formula_full": "Ba8 In12 O26",
"formula_reduced": "Ba4In6O13",
"formula_anonymous": "A4B6C13",
"energy": -283.14509174,
"energy_per_atom": -6.155328081304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.28309174,
"band_gap": 1.1433999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.291000Z",
"spacegroup": 45
},
{
"id": "mp-755496",
"created_at": "2022-09-04T14:40:58.556236Z",
"structure_string": "Li4 Ni3 Sn1 O8\n1.0\n10.339717 -0.004724 0.018722\n8.640223 5.698761 0.016944\n13.815500 4.143900 2.582139\nLi Ni Sn O\n4 3 1 8\ndirect\n0.999951 0.999942 0.500066 Li\n0.999935 0.499925 0.500088 Li\n0.499931 0.999929 0.500088 Li\n0.499978 0.499972 0.500030 Li\n0.000213 0.500152 0.999757 Ni\n0.500102 0.000183 0.999801 Ni\n0.499855 0.499875 0.000168 Ni\n0.000333 0.000340 0.999574 Sn\n0.992251 0.994170 0.274023 O\n0.007463 0.504890 0.244759 O\n0.504067 0.001495 0.248676 O\n0.007581 0.005661 0.726216 O\n0.502380 0.503073 0.251404 O\n0.992450 0.495106 0.755312 O\n0.495931 0.998412 0.751396 O\n0.497580 0.496874 0.748640 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn",
"density": 4.963758119148024,
"density_atomic": 0.10615466398111266,
"volume": 150.7234764818884,
"volume_molar": 5.67298744506551,
"formula_full": "Li4 Ni3 Sn1 O8",
"formula_reduced": "Li4Ni3SnO8",
"formula_anonymous": "AB3C4D8",
"energy": -96.05520544,
"energy_per_atom": -6.00345034,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.93620544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.714000Z",
"spacegroup": 166
},
{
"id": "mp-770841",
"created_at": "2022-09-04T14:40:58.567652Z",
"structure_string": "Li5 Cu5 Ni2 O12\n1.0\n4.215710 2.701996 0.000000\n-4.215710 2.701996 0.000000\n0.000000 0.560601 9.479179\nLi Cu Ni O\n5 5 2 12\ndirect\n0.840638 0.664723 0.257902 Li\n0.668229 0.847510 0.744166 Li\n0.335277 0.159362 0.742098 Li\n0.152490 0.331771 0.255834 Li\n0.082060 0.917940 0.500000 Li\n0.920090 0.079910 0.000000 Cu\n0.002825 0.507610 0.747851 Cu\n0.492390 0.997175 0.252149 Cu\n0.581329 0.418671 0.000000 Cu\n0.416600 0.583400 0.500000 Cu\n0.752520 0.247480 0.500000 Ni\n0.251251 0.748749 0.000000 Ni\n0.006017 0.205987 0.631816 O\n0.794013 0.993983 0.368184 O\n0.923706 0.422100 0.095592 O\n0.577900 0.076294 0.904408 O\n0.694652 0.512177 0.622580 O\n0.487823 0.305348 0.377420 O\n0.502485 0.686992 0.126844 O\n0.313008 0.497515 0.873156 O\n0.432392 0.920032 0.597331 O\n0.079968 0.567608 0.402669 O\n0.189661 0.997328 0.129111 O\n0.002672 0.810339 0.870889 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-Li-Ni-O",
"density": 5.088962978185894,
"density_atomic": 0.1111360845323933,
"volume": 215.95146257833673,
"volume_molar": 5.4187087707275685,
"formula_full": "Li5 Cu5 Ni2 O12",
"formula_reduced": "Li5Cu5(NiO6)2",
"formula_anonymous": "A2B5C5D12",
"energy": -131.82272308,
"energy_per_atom": -5.492613461666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.49672307999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8347678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.250000Z",
"spacegroup": 5
},
{
"id": "mp-772315",
"created_at": "2022-09-04T14:40:58.568877Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.818088 0.000000 0.000000\n-0.048259 8.960321 0.000000\n-0.026946 -0.036483 10.335596\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.251959 0.083726 0.120030 Na\n0.252390 0.082959 0.620157 Na\n0.000422 0.258653 0.376440 Na\n0.499755 0.258247 0.376511 Na\n0.002283 0.258553 0.875967 Na\n0.501670 0.741453 0.125193 Na\n0.998474 0.741292 0.124815 Na\n0.502005 0.741663 0.622643 Na\n0.998072 0.741286 0.622436 Na\n0.747632 0.917057 0.879467 Na\n0.488598 0.269897 0.880277 Li\n0.749921 0.915421 0.378217 Li\n0.747662 0.360564 0.109884 Mn\n0.749081 0.360218 0.612059 Mn\n0.250208 0.639528 0.389237 Mn\n0.249531 0.638241 0.888269 Mn\n0.249725 0.410914 0.147095 P\n0.253242 0.408803 0.649682 P\n0.750046 0.593882 0.351178 P\n0.745716 0.586124 0.850552 P\n0.749215 0.058990 0.136018 C\n0.748858 0.055519 0.629148 C\n0.250089 0.940133 0.367923 C\n0.256031 0.943835 0.868401 C\n0.249154 0.084111 0.357312 O\n0.267812 0.088633 0.858696 O\n0.748566 0.118167 0.021092 O\n0.749549 0.108535 0.511901 O\n0.748221 0.145631 0.237412 O\n0.746512 0.146320 0.728541 O\n0.064868 0.318982 0.107006 O\n0.430972 0.318670 0.102629 O\n0.067056 0.317823 0.610431 O\n0.433680 0.317808 0.603978 O\n0.253009 0.428413 0.297847 O\n0.750289 0.436694 0.413947 O\n0.262384 0.422958 0.801102 O\n0.735684 0.425222 0.907714 O\n0.249787 0.569305 0.087417 O\n0.749343 0.571631 0.200993 O\n0.250234 0.567968 0.590740 O\n0.748621 0.571623 0.699948 O\n0.568899 0.688979 0.390955 O\n0.932402 0.689253 0.391102 O\n0.566100 0.681278 0.892058 O\n0.931927 0.673986 0.894632 O\n0.250451 0.855671 0.264802 O\n0.249541 0.859950 0.765054 O\n0.250785 0.877514 0.481404 O\n0.249913 0.880238 0.981265 O\n0.750822 0.915123 0.151226 O\n0.750833 0.912559 0.647197 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.849295198974173,
"density_atomic": 0.08235342158755567,
"volume": 631.4248879715966,
"volume_molar": 7.312556836023434,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.85231565,
"energy_per_atom": -7.189467608653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.94431565,
"band_gap": 3.3704,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0048613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.243000Z",
"spacegroup": 1
},
{
"id": "mp-977568",
"created_at": "2022-09-04T14:40:58.569950Z",
"structure_string": "Zr1 Sn1 Pd2\n1.0\n0.000000 3.324503 3.324503\n3.324503 0.000000 3.324503\n3.324503 3.324503 0.000000\nZr Sn Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Sn",
"Pd"
],
"chemical_system": "Pd-Sn-Zr",
"density": 9.553162939982037,
"density_atomic": 0.054431438023784404,
"volume": 73.48694330383402,
"volume_molar": 11.0637179149457,
"formula_full": "Zr1 Sn1 Pd2",
"formula_reduced": "ZrSnPd2",
"formula_anonymous": "ABC2",
"energy": -25.86086329,
"energy_per_atom": -6.4652158225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.86086329,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.087000Z",
"spacegroup": 225
},
{
"id": "mp-1176304",
"created_at": "2022-09-04T14:40:58.573452Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.899390 5.122144 0.000000\n-2.899390 5.122144 0.000000\n0.000000 3.539763 9.703664\nLi Mn Co O\n9 2 5 16\ndirect\n0.746701 0.255848 0.758855 Li\n0.744152 0.253299 0.241145 Li\n0.247482 0.247482 0.760976 Li\n0.261785 0.261785 0.235329 Li\n0.738215 0.738215 0.764671 Li\n0.752518 0.752518 0.239024 Li\n0.255848 0.746701 0.758855 Li\n0.253299 0.744152 0.241145 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.885873 0.357091 0.885586 O\n0.871445 0.359958 0.388391 O\n0.360439 0.360439 0.888536 O\n0.359989 0.359989 0.384271 O\n0.882365 0.882365 0.884497 O\n0.880315 0.880315 0.388753 O\n0.357091 0.885873 0.885586 O\n0.359958 0.871445 0.388391 O\n0.640042 0.128555 0.611609 O\n0.642909 0.114127 0.114414 O\n0.119685 0.119685 0.611247 O\n0.117635 0.117635 0.115503 O\n0.640011 0.640011 0.615729 O\n0.639561 0.639561 0.111464 O\n0.128555 0.640042 0.611609 O\n0.114127 0.642909 0.114414 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.165470935018833,
"density_atomic": 0.11102628594996201,
"volume": 288.2200347980833,
"volume_molar": 5.424067560644237,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.63495966,
"energy_per_atom": -6.519842489375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.11695966,
"band_gap": 0.1585,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998809,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.878000Z",
"spacegroup": 12
},
{
"id": "mp-1201081",
"created_at": "2022-09-04T14:40:58.577731Z",
"structure_string": "Al1 Cr1 Mo6 H38 O40\n1.0\n6.840800 -0.087076 -0.810524\n-2.783905 10.882548 -2.314075\n0.081153 -0.021175 11.966647\nAl Cr Mo H O\n1 1 6 38 40\ndirect\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Cr\n0.625922 0.829388 0.099520 Mo\n0.374078 0.170612 0.900480 Mo\n0.656574 0.753802 0.817325 Mo\n0.343426 0.246198 0.182675 Mo\n0.025202 0.929718 0.709040 Mo\n0.974798 0.070282 0.290960 Mo\n0.704183 0.087284 0.085325 H\n0.295817 0.912716 0.914675 H\n0.959000 0.764600 0.016478 H\n0.041000 0.235400 0.983522 H\n0.721236 0.015915 0.841180 H\n0.278764 0.984085 0.158820 H\n0.749359 0.612477 0.427024 H\n0.250641 0.387523 0.572976 H\n0.973006 0.682757 0.413100 H\n0.026994 0.317243 0.586900 H\n0.030871 0.351105 0.309253 H\n0.969129 0.648895 0.690747 H\n0.929067 0.454505 0.271025 H\n0.070933 0.545495 0.728975 H\n0.657560 0.341621 0.417913 H\n0.342440 0.658379 0.582087 H\n0.649197 0.405253 0.553324 H\n0.350803 0.594747 0.446676 H\n0.988783 0.800465 0.294508 H\n0.011217 0.199535 0.705492 H\n0.206053 0.786427 0.337258 H\n0.793947 0.213573 0.662742 H\n0.803466 0.270110 0.892132 H\n0.196534 0.729890 0.107868 H\n0.875916 0.374502 0.009464 H\n0.124084 0.625498 0.990536 H\n0.892885 0.554043 0.119237 H\n0.107115 0.445957 0.880763 H\n0.680070 0.464704 0.116754 H\n0.319930 0.535296 0.883246 H\n0.467442 0.559211 0.281497 H\n0.532558 0.440789 0.718503 H\n0.516399 0.700269 0.355834 H\n0.483601 0.299731 0.644166 H\n0.539234 0.914720 0.357607 H\n0.460766 0.085280 0.642393 H\n0.462757 0.885398 0.470412 H\n0.537243 0.114602 0.529588 H\n0.790189 0.032361 0.099662 O\n0.209811 0.967639 0.900338 O\n0.848184 0.890993 0.230790 O\n0.151816 0.109007 0.769210 O\n0.424856 0.879582 0.157687 O\n0.575144 0.120418 0.842313 O\n0.579322 0.674941 0.101872 O\n0.420678 0.325059 0.898128 O\n0.875368 0.821868 0.994331 O\n0.124632 0.178132 0.005669 O\n0.509139 0.817075 0.937181 O\n0.490861 0.182925 0.062819 O\n0.622220 0.599895 0.826259 O\n0.377780 0.400105 0.173741 O\n0.483084 0.747307 0.697610 O\n0.516916 0.252693 0.302390 O\n0.904495 0.770196 0.746390 O\n0.095505 0.229804 0.253610 O\n0.814039 0.961579 0.848207 O\n0.185961 0.038421 0.151793 O\n0.837624 0.937093 0.604095 O\n0.162376 0.062907 0.395905 O\n0.216126 0.893132 0.636766 O\n0.783874 0.106868 0.363234 O\n0.894570 0.628489 0.460809 O\n0.105430 0.371511 0.539191 O\n0.992640 0.430612 0.338669 O\n0.007360 0.569388 0.661331 O\n0.735319 0.402960 0.490769 O\n0.264681 0.597040 0.509231 O\n0.060402 0.742207 0.318789 O\n0.939598 0.257793 0.681211 O\n0.924252 0.326867 0.943225 O\n0.075748 0.673133 0.056775 O\n0.825660 0.471573 0.129348 O\n0.174340 0.528427 0.870652 O\n0.514201 0.614371 0.359710 O\n0.485799 0.385629 0.640290 O\n0.461930 0.849693 0.389056 O\n0.538070 0.150307 0.610944 O\n",
"nsites": 86,
"nelements": 5,
"elements": [
"Al",
"Cr",
"Mo",
"H",
"O"
],
"chemical_system": "Al-Cr-H-Mo-O",
"density": 2.4916148419899624,
"density_atomic": 0.09681311798128202,
"volume": 888.3093716352298,
"volume_molar": 6.2203768307145415,
"formula_full": "Al1 Cr1 Mo6 H38 O40",
"formula_reduced": "AlCrMo6(H19O20)2",
"formula_anonymous": "ABC6D38E40",
"energy": -538.08748272,
"energy_per_atom": -6.256831194418605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -489.39648272,
"band_gap": 3.412,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9989249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.139000Z",
"spacegroup": 2
},
{
"id": "mp-1095701",
"created_at": "2022-09-04T14:40:58.588841Z",
"structure_string": "Mg30 Sn1 C1 O32\n1.0\n8.555760 0.000000 0.000000\n0.000000 8.555760 0.000000\n0.000000 0.000000 8.644731\nMg Sn C O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.251458 0.257209 Mg\n0.000000 0.251458 0.742791 Mg\n0.000000 0.748542 0.257209 Mg\n0.000000 0.748542 0.742791 Mg\n0.500000 0.249849 0.251070 Mg\n0.500000 0.249849 0.748930 Mg\n0.500000 0.750151 0.251070 Mg\n0.500000 0.750151 0.748930 Mg\n0.251458 0.000000 0.257209 Mg\n0.251458 0.000000 0.742791 Mg\n0.249849 0.500000 0.251070 Mg\n0.249849 0.500000 0.748930 Mg\n0.748542 0.000000 0.257209 Mg\n0.748542 0.000000 0.742791 Mg\n0.750151 0.500000 0.251070 Mg\n0.750151 0.500000 0.748930 Mg\n0.254204 0.254204 0.000000 Mg\n0.247848 0.247848 0.500000 Mg\n0.254204 0.745796 0.000000 Mg\n0.247848 0.752152 0.500000 Mg\n0.745796 0.254204 0.000000 Mg\n0.752152 0.247848 0.500000 Mg\n0.745796 0.745796 0.000000 Mg\n0.752152 0.752152 0.500000 Mg\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 C\n0.264335 0.000000 0.000000 O\n0.257054 0.000000 0.500000 O\n0.252182 0.500000 0.000000 O\n0.250374 0.500000 0.500000 O\n0.735665 0.000000 0.000000 O\n0.742946 0.000000 0.500000 O\n0.747818 0.500000 0.000000 O\n0.749626 0.500000 0.500000 O\n0.249066 0.249066 0.249784 O\n0.249066 0.249066 0.750216 O\n0.249066 0.750934 0.249784 O\n0.249066 0.750934 0.750216 O\n0.750934 0.249066 0.249784 O\n0.750934 0.249066 0.750216 O\n0.750934 0.750934 0.249784 O\n0.750934 0.750934 0.750216 O\n0.000000 0.000000 0.244557 O\n0.000000 0.000000 0.755443 O\n0.000000 0.500000 0.251910 O\n0.000000 0.500000 0.748090 O\n0.500000 0.000000 0.251910 O\n0.500000 0.000000 0.748090 O\n0.500000 0.500000 0.250052 O\n0.500000 0.500000 0.749948 O\n0.000000 0.264335 0.000000 O\n0.000000 0.257054 0.500000 O\n0.000000 0.735665 0.000000 O\n0.000000 0.742946 0.500000 O\n0.500000 0.252182 0.000000 O\n0.500000 0.250374 0.500000 O\n0.500000 0.747818 0.000000 O\n0.500000 0.749626 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Sn",
"C",
"O"
],
"chemical_system": "C-Mg-O-Sn",
"density": 3.599875896860134,
"density_atomic": 0.1011372878276216,
"volume": 632.8032061635032,
"volume_molar": 5.954421845149869,
"formula_full": "Mg30 Sn1 C1 O32",
"formula_reduced": "Mg30SnCO32",
"formula_anonymous": "ABC30D32",
"energy": -398.86579573,
"energy_per_atom": -6.23227805828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.88179573,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0249227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.176000Z",
"spacegroup": 123
},
{
"id": "mp-758856",
"created_at": "2022-09-04T14:40:58.687446Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n6.092112 0.000000 0.000000\n0.000000 5.540603 0.000000\n0.000000 5.016308 9.287539\nLi Cu P O\n4 4 4 16\ndirect\n0.360955 0.224132 0.929945 Li\n0.860955 0.775868 0.570055 Li\n0.139045 0.224132 0.429945 Li\n0.639045 0.775868 0.070055 Li\n0.386144 0.794507 0.357616 Cu\n0.886144 0.205493 0.142384 Cu\n0.113856 0.794507 0.857616 Cu\n0.613856 0.205493 0.642384 Cu\n0.353129 0.643107 0.632689 P\n0.853129 0.356893 0.867311 P\n0.146871 0.643107 0.132689 P\n0.646871 0.356893 0.367311 P\n0.360449 0.322411 0.723038 O\n0.844531 0.235416 0.762958 O\n0.561734 0.727668 0.533999 O\n0.165362 0.761753 0.517039 O\n0.665362 0.238247 0.982961 O\n0.061734 0.272332 0.966001 O\n0.139551 0.322411 0.223038 O\n0.655469 0.235416 0.262958 O\n0.344531 0.764584 0.737042 O\n0.860449 0.677589 0.776962 O\n0.938266 0.727668 0.033999 O\n0.334638 0.761753 0.017040 O\n0.834638 0.238247 0.482961 O\n0.438266 0.272332 0.466001 O\n0.155469 0.764584 0.237042 O\n0.639551 0.677589 0.276962 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.5056798073239155,
"density_atomic": 0.08931665893406485,
"volume": 313.49135014857757,
"volume_molar": 6.742460848704218,
"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -184.80867267,
"energy_per_atom": -6.6003097382142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.81667267,
"band_gap": 0.5295000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0013319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.766000Z",
"spacegroup": 14
},
{
"id": "mp-540439",
"created_at": "2022-09-04T14:40:58.687712Z",
"structure_string": "Mn2 P6 O18\n1.0\n0.086245 -0.049214 7.030887\n7.275594 -0.009965 -0.588483\n0.611489 6.943460 -1.868222\nMn P O\n2 6 18\ndirect\n0.567112 0.827010 0.850846 Mn\n0.433146 0.172840 0.148887 Mn\n0.746336 0.135115 0.561647 P\n0.253666 0.864861 0.438294 P\n0.128861 0.308152 0.764875 P\n0.871051 0.691962 0.235387 P\n0.536624 0.353650 0.775692 P\n0.463302 0.646325 0.224164 P\n0.295153 0.043801 0.329170 O\n0.705061 0.956211 0.670897 O\n0.681862 0.139212 0.343752 O\n0.318364 0.860548 0.656190 O\n0.975957 0.180222 0.614550 O\n0.024008 0.820031 0.385596 O\n0.194288 0.174709 0.948638 O\n0.805784 0.825307 0.051476 O\n0.582178 0.208087 0.949242 O\n0.417803 0.791810 0.050522 O\n0.650212 0.304054 0.624013 O\n0.349310 0.695820 0.375584 O\n0.310454 0.319377 0.659990 O\n0.689350 0.680969 0.340126 O\n0.417964 0.449147 0.189912 O\n0.582346 0.550757 0.810051 O\n0.946306 0.511524 0.228302 O\n0.053503 0.488499 0.772198 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.7308715241987365,
"density_atomic": 0.07325376932630373,
"volume": 354.93054131023405,
"volume_molar": 8.220929537666247,
"formula_full": "Mn2 P6 O18",
"formula_reduced": "Mn(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -204.03806295,
"energy_per_atom": -7.847617805769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.33606295,
"band_gap": 0.7225999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.243000Z",
"spacegroup": 2
},
{
"id": "mp-1093701",
"created_at": "2022-09-04T14:40:58.695591Z",
"structure_string": "Na1 Sb1 Pd2\n1.0\n-5.319772 5.540727 8.531744\n5.319772 -5.540727 8.531744\n5.319772 5.540727 -8.531744\nNa Sb Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Sb\n0.000000 0.271129 0.271129 Pd\n0.000000 0.728871 0.728871 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Sb",
"Pd"
],
"chemical_system": "Na-Pd-Sb",
"density": 0.5903051930856226,
"density_atomic": 0.003976513055736263,
"volume": 1005.9064169875807,
"volume_molar": 151.44275086216166,
"formula_full": "Na1 Sb1 Pd2",
"formula_reduced": "NaSbPd2",
"formula_anonymous": "ABC2",
"energy": -10.33137878,
"energy_per_atom": -2.582844695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.33137878,
"band_gap": 0.1654999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5454874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.849000Z",
"spacegroup": 71
},
{
"id": "mp-15481",
"created_at": "2022-09-04T14:40:58.893760Z",
"structure_string": "Dy8 Cu8 Mo16 O64\n1.0\n9.883930 0.000000 0.000000\n0.000000 10.281959 0.000000\n0.000000 0.000000 14.716684\nDy Cu Mo O\n8 8 16 64\ndirect\n0.778542 0.034513 0.896172 Dy\n0.778542 0.534513 0.603828 Dy\n0.278542 0.465487 0.896172 Dy\n0.721458 0.034513 0.396172 Dy\n0.221458 0.965487 0.103828 Dy\n0.221458 0.465487 0.396172 Dy\n0.721458 0.534513 0.103828 Dy\n0.278542 0.965487 0.603828 Dy\n0.188127 0.316768 0.197587 Cu\n0.688127 0.683232 0.302413 Cu\n0.311873 0.816768 0.802413 Cu\n0.811873 0.183232 0.697587 Cu\n0.811873 0.683232 0.802413 Cu\n0.311873 0.316768 0.697587 Cu\n0.688127 0.183232 0.197587 Cu\n0.188127 0.816768 0.302413 Cu\n0.667312 0.897047 0.653029 Mo\n0.000633 0.781138 0.443100 Mo\n0.500633 0.218862 0.056900 Mo\n0.499367 0.281138 0.556900 Mo\n0.999367 0.718862 0.943100 Mo\n0.999367 0.218862 0.556900 Mo\n0.499367 0.781138 0.943100 Mo\n0.500633 0.718862 0.443100 Mo\n0.000633 0.281138 0.056900 Mo\n0.167312 0.102953 0.846971 Mo\n0.832688 0.397047 0.346971 Mo\n0.332688 0.602953 0.153029 Mo\n0.667312 0.397047 0.846971 Mo\n0.832688 0.897047 0.153029 Mo\n0.167312 0.602953 0.653029 Mo\n0.332688 0.102953 0.346971 Mo\n0.107227 0.328539 0.497150 O\n0.607227 0.671461 0.002850 O\n0.392773 0.828539 0.502850 O\n0.892773 0.171461 0.997150 O\n0.892773 0.671461 0.502850 O\n0.392773 0.328539 0.997150 O\n0.607227 0.171461 0.497150 O\n0.107227 0.828539 0.002850 O\n0.243719 0.989081 0.271547 O\n0.743719 0.010919 0.228453 O\n0.256281 0.489081 0.728453 O\n0.756281 0.510919 0.771547 O\n0.756281 0.010919 0.728453 O\n0.256281 0.989081 0.771547 O\n0.743719 0.510919 0.271547 O\n0.243719 0.489081 0.228453 O\n0.223951 0.766682 0.679500 O\n0.723951 0.233318 0.820500 O\n0.276049 0.266682 0.320500 O\n0.776049 0.733318 0.179500 O\n0.776049 0.233318 0.320500 O\n0.276049 0.766682 0.179500 O\n0.723951 0.733318 0.679500 O\n0.891549 0.320983 0.632723 O\n0.223951 0.266682 0.820500 O\n0.294461 0.572718 0.036946 O\n0.705539 0.927282 0.536946 O\n0.205539 0.072718 0.963054 O\n0.205539 0.572718 0.536946 O\n0.705539 0.427282 0.963054 O\n0.294461 0.072718 0.463054 O\n0.794461 0.927282 0.036946 O\n0.900529 0.628726 0.022365 O\n0.400529 0.371274 0.477635 O\n0.599471 0.128726 0.977635 O\n0.099471 0.871274 0.522365 O\n0.099471 0.371274 0.977635 O\n0.599471 0.628726 0.522365 O\n0.400529 0.871274 0.022365 O\n0.900529 0.128726 0.477635 O\n0.895945 0.388247 0.123307 O\n0.395945 0.611753 0.376693 O\n0.604055 0.888247 0.876693 O\n0.104055 0.111753 0.623307 O\n0.104055 0.611753 0.876693 O\n0.604055 0.388247 0.623307 O\n0.395945 0.111753 0.123307 O\n0.895945 0.888247 0.376693 O\n0.989218 0.088206 0.831354 O\n0.489218 0.911794 0.668646 O\n0.510782 0.588206 0.168646 O\n0.010782 0.411794 0.331354 O\n0.010782 0.911794 0.168646 O\n0.510782 0.088206 0.331354 O\n0.489218 0.411794 0.831354 O\n0.989218 0.588206 0.668646 O\n0.891549 0.820983 0.867277 O\n0.391549 0.179017 0.632723 O\n0.608451 0.320983 0.132723 O\n0.108451 0.679017 0.367277 O\n0.108451 0.179017 0.132723 O\n0.608451 0.820983 0.367277 O\n0.391549 0.679017 0.867277 O\n0.794461 0.427282 0.463054 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Dy",
"Cu",
"Mo",
"O"
],
"chemical_system": "Cu-Dy-Mo-O",
"density": 4.849015259355947,
"density_atomic": 0.06418828017520656,
"volume": 1495.600127281196,
"volume_molar": 9.381994257459665,
"formula_full": "Dy8 Cu8 Mo16 O64",
"formula_reduced": "DyCu(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -778.64804101,
"energy_per_atom": -8.110917093854168,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -683.44804101,
"band_gap": 1.5262,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0040624,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.840000Z",
"spacegroup": 61
}
]
}