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{
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"results": [
{
"id": "mp-1183645",
"created_at": "2022-09-04T14:47:18.632093Z",
"structure_string": "Cd3 Ir1\n1.0\n-2.060406 2.060406 4.408931\n2.060406 -2.060406 4.408931\n2.060406 2.060406 -4.408931\nCd Ir\n3 1\ndirect\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"density": 11.742894113534222,
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"volume": 74.86846090165147,
"volume_molar": 11.271710250857543,
"formula_full": "Cd3 Ir1",
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"spacegroup": 139
},
{
"id": "mp-29564",
"created_at": "2022-09-04T14:47:18.633861Z",
"structure_string": "Ba4 Mg6 Si8\n1.0\n2.319059 6.074097 0.000000\n-2.319059 6.074097 0.000000\n0.000000 1.345342 15.637621\nBa Mg Si\n4 6 8\ndirect\n0.842193 0.842193 0.590141 Ba\n0.157807 0.157807 0.409859 Ba\n0.941105 0.941105 0.865400 Ba\n0.058895 0.058895 0.134600 Ba\n0.662262 0.662262 0.794556 Mg\n0.337738 0.337738 0.205444 Mg\n0.106569 0.106569 0.654171 Mg\n0.893431 0.893431 0.345829 Mg\n0.219515 0.219515 0.931180 Mg\n0.780485 0.780485 0.068820 Mg\n0.280239 0.280239 0.754212 Si\n0.560437 0.560437 0.557205 Si\n0.598897 0.598897 0.970233 Si\n0.401103 0.401103 0.029767 Si\n0.523549 0.523549 0.295639 Si\n0.476451 0.476451 0.704361 Si\n0.439563 0.439563 0.442795 Si\n0.719761 0.719761 0.245788 Si\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Si"
],
"chemical_system": "Ba-Mg-Si",
"density": 3.467038708027975,
"density_atomic": 0.04085811301446478,
"volume": 440.54897967577597,
"volume_molar": 14.739155373788345,
"formula_full": "Ba4 Mg6 Si8",
"formula_reduced": "Ba2Mg3Si4",
"formula_anonymous": "A2B3C4",
"energy": -66.42405342,
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"updated_at": "2021-11-28T01:38:04.406000Z",
"spacegroup": 12
},
{
"id": "mp-1228166",
"created_at": "2022-09-04T14:47:18.634316Z",
"structure_string": "Ba4 Nb3 Se12\n1.0\n6.893877 0.000000 0.000000\n0.000000 6.026881 0.000000\n0.000000 0.040844 12.707194\nBa Nb Se\n4 3 12\ndirect\n0.500000 0.244801 0.151209 Ba\n0.000000 0.243589 0.687169 Ba\n0.000000 0.756411 0.312831 Ba\n0.500000 0.755199 0.848791 Ba\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.500000 0.749407 0.328765 Se\n0.000000 0.749369 0.831085 Se\n0.738831 0.746119 0.084477 Se\n0.235526 0.750106 0.584174 Se\n0.261169 0.746119 0.084477 Se\n0.764474 0.750106 0.584174 Se\n0.000000 0.250631 0.168915 Se\n0.500000 0.250593 0.671235 Se\n0.764474 0.249894 0.415826 Se\n0.261169 0.253881 0.915523 Se\n0.235526 0.249894 0.415826 Se\n0.738831 0.253881 0.915523 Se\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"Se"
],
"chemical_system": "Ba-Nb-Se",
"density": 5.584386869948141,
"density_atomic": 0.035987178139024856,
"volume": 527.965819564947,
"volume_molar": 16.7341288520467,
"formula_full": "Ba4 Nb3 Se12",
"formula_reduced": "Ba4(NbSe4)3",
"formula_anonymous": "A3B4C12",
"energy": -107.89213427,
"energy_per_atom": -5.678533382631579,
"energy_above_hull": null,
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"energy_uncorrected": -102.22813427,
"band_gap": 0.0,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.639000Z",
"spacegroup": 10
},
{
"id": "mp-862694",
"created_at": "2022-09-04T14:47:18.814489Z",
"structure_string": "Al2 Ir1 Rh1\n1.0\n0.000000 3.015708 3.015708\n3.015708 0.000000 3.015708\n3.015708 3.015708 0.000000\nAl Ir Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ir",
"Rh"
],
"chemical_system": "Al-Ir-Rh",
"density": 10.567764910704575,
"density_atomic": 0.07292259776906601,
"volume": 54.852681094375555,
"volume_molar": 8.25826416534301,
"formula_full": "Al2 Ir1 Rh1",
"formula_reduced": "Al2IrRh",
"formula_anonymous": "ABC2",
"energy": -27.79756809,
"energy_per_atom": -6.9493920225,
"energy_above_hull": null,
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"energy_uncorrected": -27.79756809,
"band_gap": 0.0,
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"total_magnetization": 0.0001077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.989000Z",
"spacegroup": 225
},
{
"id": "mp-556615",
"created_at": "2022-09-04T14:47:18.635109Z",
"structure_string": "Ca1 Bi6 P4 O20\n1.0\n6.988591 0.000000 0.000000\n-2.945941 7.117810 0.000000\n-0.571360 -3.198684 8.734176\nCa Bi P O\n1 6 4 20\ndirect\n0.000000 0.500000 0.000000 Ca\n0.809249 0.803535 0.322556 Bi\n0.336013 0.631670 0.513413 Bi\n0.433157 0.290429 0.084680 Bi\n0.566843 0.709571 0.915320 Bi\n0.663987 0.368330 0.486587 Bi\n0.190751 0.196465 0.677444 Bi\n0.340840 0.889432 0.251771 P\n0.659160 0.110568 0.748229 P\n0.948651 0.233743 0.238921 P\n0.051349 0.766257 0.761079 P\n0.447978 0.472286 0.637478 O\n0.148741 0.999087 0.832498 O\n0.345860 0.812133 0.079348 O\n0.225113 0.685454 0.759571 O\n0.517321 0.875305 0.351957 O\n0.890904 0.671367 0.854279 O\n0.482679 0.124695 0.648043 O\n0.053662 0.297557 0.410175 O\n0.635281 0.891221 0.694130 O\n0.851259 0.000913 0.167502 O\n0.774887 0.314546 0.240429 O\n0.946338 0.702443 0.589825 O\n0.552022 0.527714 0.362522 O\n0.879401 0.252161 0.729940 O\n0.317581 0.408916 0.904696 O\n0.654140 0.187867 0.920652 O\n0.682419 0.591084 0.095304 O\n0.109096 0.328633 0.145721 O\n0.364719 0.108779 0.305870 O\n0.120599 0.747839 0.270060 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Ca",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Ca-O-P",
"density": 6.642044696476669,
"density_atomic": 0.07135160378478024,
"volume": 434.4681598679426,
"volume_molar": 8.440091659557849,
"formula_full": "Ca1 Bi6 P4 O20",
"formula_reduced": "CaBi6(PO5)4",
"formula_anonymous": "AB4C6D20",
"energy": -220.36691141,
"energy_per_atom": -7.1086100454838705,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -206.62691141,
"band_gap": 3.5376000000000003,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.409000Z",
"spacegroup": 2
},
{
"id": "mp-680586",
"created_at": "2022-09-04T14:47:18.636635Z",
"structure_string": "Ce5 Mg41\n1.0\n-7.416214 7.416214 5.214567\n7.416214 -7.416214 5.214567\n7.416214 7.416214 -5.214567\nCe Mg\n5 41\ndirect\n0.237043 0.428576 0.665619 Ce\n0.762957 0.571424 0.334381 Ce\n0.428576 0.762957 0.191532 Ce\n0.571424 0.237043 0.808468 Ce\n0.000000 0.000000 0.000000 Ce\n0.221560 0.878090 0.099650 Mg\n0.181777 0.890524 0.556211 Mg\n0.500000 0.500000 0.000000 Mg\n0.766477 0.825901 0.212605 Mg\n0.818223 0.109476 0.443789 Mg\n0.109476 0.665687 0.291253 Mg\n0.613295 0.553872 0.787395 Mg\n0.625566 0.181777 0.291253 Mg\n0.085838 0.373855 0.166206 Mg\n0.626145 0.792350 0.711982 Mg\n0.373855 0.207650 0.288018 Mg\n0.340807 0.216968 0.557775 Mg\n0.403322 0.009640 0.412963 Mg\n0.121910 0.221560 0.343471 Mg\n0.659193 0.783032 0.442225 Mg\n0.009640 0.596678 0.606318 Mg\n0.990360 0.403322 0.393682 Mg\n0.080368 0.914162 0.288018 Mg\n0.207650 0.919632 0.833794 Mg\n0.174099 0.386705 0.940577 Mg\n0.334313 0.625566 0.443789 Mg\n0.792350 0.080368 0.166206 Mg\n0.919632 0.085838 0.711982 Mg\n0.878090 0.778440 0.656529 Mg\n0.500000 0.500000 0.500000 Mg\n0.386705 0.446128 0.212605 Mg\n0.914162 0.626145 0.833794 Mg\n0.596678 0.990360 0.587037 Mg\n0.000000 0.500000 0.000000 Mg\n0.783032 0.340807 0.123839 Mg\n0.446128 0.233523 0.059423 Mg\n0.890524 0.334313 0.708747 Mg\n0.665687 0.374434 0.556211 Mg\n0.778440 0.121910 0.900350 Mg\n0.825901 0.613295 0.059423 Mg\n0.374434 0.818223 0.708747 Mg\n0.500000 0.000000 0.000000 Mg\n0.553872 0.766477 0.940577 Mg\n0.233522 0.174099 0.787395 Mg\n0.000000 0.000000 0.500000 Mg\n0.216968 0.659193 0.876161 Mg\n",
"nsites": 46,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 2.4564613918898868,
"density_atomic": 0.04009729558711652,
"volume": 1147.209539358062,
"volume_molar": 15.018820276584806,
"formula_full": "Ce5 Mg41",
"formula_reduced": "Ce5Mg41",
"formula_anonymous": "A5B41",
"energy": -92.39227442,
"energy_per_atom": -2.0085277047826087,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:04.659000Z",
"spacegroup": 87
},
{
"id": "mp-12764",
"created_at": "2022-09-04T14:47:18.642530Z",
"structure_string": "Sm1 C2\n1.0\n-1.889311 1.889311 3.188565\n1.889311 -1.889311 3.188565\n1.889311 1.889311 -3.188565\nSm C\n1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.601888 0.601888 0.000000 C\n0.398112 0.398112 0.000000 C\n",
"nsites": 3,
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"elements": [
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"C"
],
"chemical_system": "C-Sm",
"density": 6.360438902814761,
"density_atomic": 0.06589600447301255,
"volume": 45.52628075088586,
"volume_molar": 9.138855698703772,
"formula_full": "Sm1 C2",
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"formula_anonymous": "AB2",
"energy": -23.62217379,
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"updated_at": "2021-11-28T01:38:03.615000Z",
"spacegroup": 139
},
{
"id": "mp-764435",
"created_at": "2022-09-04T14:47:18.643812Z",
"structure_string": "Mn10 O15 F5\n1.0\n3.167487 -3.308619 0.000000\n3.167487 3.308619 0.000000\n0.000000 0.000000 15.076992\nMn O F\n10 15 5\ndirect\n0.000061 0.999939 0.400125 Mn\n0.000061 0.999939 0.599875 Mn\n0.999278 0.000722 0.799933 Mn\n0.999278 0.000722 0.200067 Mn\n0.986490 0.013510 0.000000 Mn\n0.475506 0.524494 0.300262 Mn\n0.475506 0.524494 0.699738 Mn\n0.524139 0.475861 0.500000 Mn\n0.518609 0.481391 0.899475 Mn\n0.518609 0.481391 0.100525 Mn\n0.808821 0.191179 0.899170 O\n0.812715 0.187285 0.500000 O\n0.808821 0.191179 0.100830 O\n0.303589 0.313349 0.800307 O\n0.308295 0.308112 0.599919 O\n0.308295 0.308112 0.400081 O\n0.303589 0.313349 0.199693 O\n0.315332 0.294093 0.000000 O\n0.686651 0.696411 0.800307 O\n0.691888 0.691705 0.599919 O\n0.691888 0.691705 0.400081 O\n0.686651 0.696411 0.199693 O\n0.705907 0.684668 0.000000 O\n0.186785 0.813215 0.700026 O\n0.186785 0.813215 0.299974 O\n0.779237 0.220763 0.700457 F\n0.779237 0.220763 0.299543 F\n0.220446 0.779554 0.500000 F\n0.208768 0.791232 0.905482 F\n0.208768 0.791232 0.094518 F\n",
"nsites": 30,
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"elements": [
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"F"
],
"chemical_system": "F-Mn-O",
"density": 4.647009817632609,
"density_atomic": 0.09493250791261147,
"volume": 316.01398361471706,
"volume_molar": 6.343602304853865,
"formula_full": "Mn10 O15 F5",
"formula_reduced": "Mn2O3F",
"formula_anonymous": "AB2C3",
"energy": -236.52382499,
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"updated_at": "2021-11-28T01:38:00.400000Z",
"spacegroup": 38
},
{
"id": "mp-1218876",
"created_at": "2022-09-04T14:47:18.644764Z",
"structure_string": "Sr4 Ce4 Y2 Co2 Cu4 O22\n1.0\n-2.727784 2.747939 16.979672\n2.727784 -2.747939 16.979672\n2.727784 2.747939 -16.979672\nSr Ce Y Co Cu O\n4 4 2 2 4 22\ndirect\n0.195037 0.184585 0.012951 Sr\n0.804963 0.817914 0.989548 Sr\n0.671634 0.684585 0.989548 Sr\n0.328366 0.317914 0.012951 Sr\n0.076470 0.075998 0.001141 Ce\n0.923530 0.924671 0.999528 Ce\n0.574857 0.575998 0.999528 Ce\n0.425143 0.424671 0.001141 Ce\n0.500000 0.000010 0.500010 Y\n0.000000 0.500010 0.500010 Y\n0.185635 0.714425 0.400060 Co\n0.814365 0.214425 0.528790 Co\n0.129673 0.631305 0.500602 Cu\n0.870327 0.370928 0.501632 Cu\n0.630704 0.131305 0.501632 Cu\n0.369296 0.870928 0.500602 Cu\n0.665587 0.218867 0.485848 O\n0.334413 0.820261 0.553280 O\n0.233019 0.718867 0.553280 O\n0.766981 0.320261 0.485848 O\n0.375097 0.873148 0.001236 O\n0.624903 0.626139 0.498051 O\n0.371913 0.373148 0.498051 O\n0.628087 0.126139 0.001236 O\n0.290772 0.790794 0.999926 O\n0.709228 0.709154 0.500022 O\n0.290868 0.290794 0.500022 O\n0.709132 0.209154 0.999926 O\n0.875280 0.375609 0.001562 O\n0.124720 0.126283 0.500330 O\n0.874047 0.875609 0.500330 O\n0.125953 0.626283 0.001562 O\n0.791144 0.291074 0.000014 O\n0.208856 0.208870 0.499930 O\n0.791060 0.791074 0.499930 O\n0.208940 0.708870 0.000014 O\n0.138402 0.359171 0.997574 O\n0.861598 0.859171 0.220769 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
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"Ce",
"Y",
"Co",
"Cu",
"O"
],
"chemical_system": "Ce-Co-Cu-O-Sr-Y",
"density": 5.912769283973041,
"density_atomic": 0.07464096458521635,
"volume": 509.1038173363372,
"volume_molar": 8.068144340665134,
"formula_full": "Sr4 Ce4 Y2 Co2 Cu4 O22",
"formula_reduced": "Sr2Ce2YCoCu2O11",
"formula_anonymous": "ABC2D2E2F11",
"energy": -288.80475713,
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"updated_at": "2021-11-28T01:38:00.550000Z",
"spacegroup": 46
},
{
"id": "mp-1074639",
"created_at": "2022-09-04T14:47:18.713204Z",
"structure_string": "Mg16 Si12\n1.0\n7.155977 0.567958 3.148491\n-2.843047 11.991138 -3.875179\n0.129922 -0.841517 6.434298\nMg Si\n16 12\ndirect\n0.000489 0.078397 0.701442 Mg\n0.328121 0.091695 0.950148 Mg\n0.234927 0.654104 0.768504 Mg\n0.531179 0.750408 0.052162 Mg\n0.980541 0.198894 0.352347 Mg\n0.650344 0.109694 0.143687 Mg\n0.092987 0.624239 0.252804 Mg\n0.781113 0.578745 0.984701 Mg\n0.063099 0.392111 0.766557 Mg\n0.624075 0.332187 0.624525 Mg\n0.241218 0.852847 0.602273 Mg\n0.690959 0.565271 0.504706 Mg\n0.482310 0.338380 0.238768 Mg\n0.224629 0.314198 0.986392 Mg\n0.650145 0.980059 0.482854 Mg\n0.011485 0.841159 0.224356 Mg\n0.852349 0.339448 0.174983 Si\n0.395871 0.512431 0.862639 Si\n0.926721 0.972124 0.026555 Si\n0.422625 0.886356 0.911425 Si\n0.306921 0.196539 0.488553 Si\n0.706613 0.197949 0.794874 Si\n0.552845 0.717667 0.421093 Si\n0.912002 0.749067 0.781308 Si\n0.374912 0.527569 0.263056 Si\n0.011173 0.476158 0.494443 Si\n0.333196 0.990020 0.352107 Si\n0.760314 0.868157 0.709560 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.2259819942367107,
"density_atomic": 0.05170710164790519,
"volume": 541.5116900317379,
"volume_molar": 11.646641501987908,
"formula_full": "Mg16 Si12",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -88.64419855999999,
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"formation_energy": null,
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"energy_uncorrected": -89.49619856,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:03.752000Z",
"spacegroup": 1
},
{
"id": "mp-1222984",
"created_at": "2022-09-04T14:47:18.819588Z",
"structure_string": "La1 Al1 Cu1 Ni3\n1.0\n2.615498 -4.530176 0.000000\n2.615498 4.530176 0.000000\n0.000000 0.000000 3.846068\nLa Al Cu Ni\n1 1 1 3\ndirect\n0.666667 0.333333 0.000000 La\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.000000 Cu\n0.665051 0.832526 0.500000 Ni\n0.167474 0.832526 0.500000 Ni\n0.167474 0.334949 0.500000 Ni\n",
"nsites": 6,
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"elements": [
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"Al",
"Cu",
"Ni"
],
"chemical_system": "Al-Cu-La-Ni",
"density": 7.388183628050059,
"density_atomic": 0.06583166344370563,
"volume": 91.14155234936082,
"volume_molar": 9.14778762221266,
"formula_full": "La1 Al1 Cu1 Ni3",
"formula_reduced": "LaAlCuNi3",
"formula_anonymous": "ABCD3",
"energy": -32.46032833,
"energy_per_atom": -5.4100547216666675,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:03.229000Z",
"spacegroup": 187
},
{
"id": "mp-1239160",
"created_at": "2022-09-04T14:47:18.655945Z",
"structure_string": "Nb2 Cr6 Cu4 S16\n1.0\n6.320384 -0.052616 0.548417\n-0.107811 7.215862 1.051681\n-0.028995 -0.152958 12.067634\nNb Cr Cu S\n2 6 4 16\ndirect\n0.144393 0.703459 0.698938 Nb\n0.855607 0.296541 0.301062 Nb\n0.244746 0.881668 0.001543 Cr\n0.755254 0.118332 0.998457 Cr\n0.368084 0.557598 0.291950 Cr\n0.631916 0.442402 0.708050 Cr\n0.367509 0.046052 0.295336 Cr\n0.632491 0.953948 0.704664 Cr\n0.121678 0.198915 0.709913 Cu\n0.878322 0.801085 0.290087 Cu\n0.259704 0.369705 0.997299 Cu\n0.740296 0.630295 0.002701 Cu\n0.106212 0.653759 0.891191 S\n0.893788 0.346241 0.108809 S\n0.099091 0.145981 0.900807 S\n0.900909 0.854019 0.099193 S\n0.192757 0.781134 0.365384 S\n0.807243 0.218866 0.634616 S\n0.195600 0.286148 0.368195 S\n0.804400 0.713852 0.631805 S\n0.314378 0.979470 0.627099 S\n0.685622 0.020530 0.372901 S\n0.316173 0.456116 0.630532 S\n0.683827 0.543884 0.369468 S\n0.407985 0.094936 0.105879 S\n0.592015 0.905064 0.894121 S\n0.388814 0.603606 0.105100 S\n0.611186 0.396394 0.894900 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Cu",
"S"
],
"chemical_system": "Cr-Cu-Nb-S",
"density": 3.8092897285524434,
"density_atomic": 0.05077592307554705,
"volume": 551.4424613874602,
"volume_molar": 11.860229012557678,
"formula_full": "Nb2 Cr6 Cu4 S16",
"formula_reduced": "NbCr3(CuS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -181.95063216,
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"total_magnetization": 18.0008272,
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"updated_at": "2021-11-28T01:38:05.967000Z",
"spacegroup": 2
}
]
}