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{
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"results": [
{
"id": "mp-775017",
"created_at": "2022-09-04T14:45:06.360099Z",
"structure_string": "Fe3 Ni1 P4 O16\n1.0\n5.898840 0.000000 0.000000\n0.000000 4.870375 0.000000\n0.000000 0.032743 9.944483\nFe Ni P O\n3 1 4 16\ndirect\n0.000000 0.468043 0.773311 Fe\n0.500000 0.533810 0.226629 Fe\n0.500000 0.967313 0.725423 Fe\n0.000000 0.048466 0.277342 Ni\n0.500000 0.082951 0.403188 P\n0.500000 0.416214 0.904339 P\n0.000000 0.582444 0.101959 P\n0.000000 0.918388 0.592981 P\n0.500000 0.152681 0.553025 O\n0.299148 0.233664 0.328509 O\n0.700852 0.233664 0.328509 O\n0.000000 0.227783 0.617003 O\n0.000000 0.267636 0.114976 O\n0.297073 0.271158 0.828586 O\n0.702927 0.271158 0.828586 O\n0.500000 0.346397 0.053288 O\n0.000000 0.643944 0.950028 O\n0.794877 0.723271 0.173184 O\n0.205123 0.723271 0.173184 O\n0.500000 0.726292 0.880827 O\n0.500000 0.774502 0.382226 O\n0.797620 0.771612 0.669192 O\n0.202380 0.771612 0.669192 O\n0.000000 0.843723 0.444511 O\n",
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],
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"formula_full": "Fe3 Ni1 P4 O16",
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},
{
"id": "mp-1028212",
"created_at": "2022-09-04T14:45:06.419402Z",
"structure_string": "La1 Mg14 Al1\n1.0\n6.526689 0.000000 -0.000000\n-3.263345 5.652278 0.000000\n0.000000 -0.000000 10.364551\nLa Mg Al\n1 14 1\ndirect\n0.166667 0.333333 0.625000 La\n0.164280 0.832140 0.125000 Mg\n0.177024 0.838512 0.625000 Mg\n0.667860 0.335720 0.125000 Mg\n0.661488 0.322976 0.625000 Mg\n0.667860 0.832140 0.125000 Mg\n0.661488 0.838512 0.625000 Mg\n0.334295 0.165705 0.365933 Mg\n0.334295 0.165705 0.884067 Mg\n0.334295 0.668591 0.365933 Mg\n0.334295 0.668591 0.884067 Mg\n0.831409 0.165705 0.365933 Mg\n0.831409 0.165705 0.884067 Mg\n0.833333 0.666667 0.381578 Mg\n0.833333 0.666667 0.868422 Mg\n0.166667 0.333333 0.125000 Al\n",
"nsites": 16,
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"elements": [
"La",
"Mg",
"Al"
],
"chemical_system": "Al-La-Mg",
"density": 2.198201129063038,
"density_atomic": 0.04184591388888896,
"volume": 382.35513370514207,
"volume_molar": 14.391227721756163,
"formula_full": "La1 Mg14 Al1",
"formula_reduced": "LaMg14Al",
"formula_anonymous": "ABC14",
"energy": -30.72150622,
"energy_per_atom": -1.92009413875,
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"energy_uncorrected": -30.72150622,
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"is_magnetic": false,
"total_magnetization": 4.85e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.034000Z",
"spacegroup": 187
},
{
"id": "mp-1220227",
"created_at": "2022-09-04T14:45:06.486600Z",
"structure_string": "Nd8 S8 Cl4 O2\n1.0\n4.576713 -8.062526 0.000000\n4.576713 8.062526 0.000000\n0.000000 0.000000 6.914075\nNd S Cl O\n8 8 4 2\ndirect\n0.804182 0.195818 0.236928 Nd\n0.393487 0.192096 0.258983 Nd\n0.807904 0.606513 0.258983 Nd\n0.195818 0.804182 0.736928 Nd\n0.606513 0.807904 0.758983 Nd\n0.192096 0.393487 0.758983 Nd\n0.680439 0.319561 0.786125 Nd\n0.319561 0.680439 0.286125 Nd\n0.538872 0.461128 0.534858 S\n0.944053 0.467989 0.521754 S\n0.532011 0.055947 0.521754 S\n0.461128 0.538872 0.034858 S\n0.055947 0.532011 0.021754 S\n0.467989 0.944053 0.021754 S\n0.865452 0.134548 0.859147 S\n0.134548 0.865452 0.359147 S\n0.264722 0.133530 0.862589 Cl\n0.866470 0.735278 0.862589 Cl\n0.735278 0.866470 0.362589 Cl\n0.133530 0.264722 0.362589 Cl\n0.667322 0.332678 0.130943 O\n0.332678 0.667322 0.630943 O\n",
"nsites": 22,
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"elements": [
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"S",
"Cl",
"O"
],
"chemical_system": "Cl-Nd-O-S",
"density": 5.155710574357626,
"density_atomic": 0.04311553620648355,
"volume": 510.2569035588551,
"volume_molar": 13.967449531787137,
"formula_full": "Nd8 S8 Cl4 O2",
"formula_reduced": "Nd4S4Cl2O",
"formula_anonymous": "AB2C4D4",
"energy": -147.75282987999998,
"energy_per_atom": -6.716037721818181,
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"spacegroup": 36
},
{
"id": "mp-557954",
"created_at": "2022-09-04T14:45:06.572608Z",
"structure_string": "Ga1 N5 O14\n1.0\n-4.756352 4.756352 3.132336\n4.756352 -4.756352 3.132336\n4.756352 4.756352 -3.132336\nGa N O\n1 5 14\ndirect\n0.000000 0.000000 0.000000 Ga\n0.558402 0.563555 0.690423 N\n0.436445 0.126868 0.994847 N\n0.873132 0.867978 0.309577 N\n0.132022 0.441598 0.005153 N\n0.250000 0.750000 0.500000 N\n0.092459 0.341871 0.831727 O\n0.560231 0.105328 0.921205 O\n0.894672 0.815877 0.454903 O\n0.011815 0.881718 0.204899 O\n0.739267 0.907541 0.249412 O\n0.184123 0.639026 0.078795 O\n0.118282 0.323181 0.130097 O\n0.676819 0.806916 0.795101 O\n0.360974 0.439769 0.545097 O\n0.068157 0.568157 0.500000 O\n0.193084 0.988185 0.869903 O\n0.658129 0.489855 0.750588 O\n0.510145 0.260733 0.168273 O\n0.431843 0.931843 0.500000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ga",
"N",
"O"
],
"chemical_system": "Ga-N-O",
"density": 2.130951289389539,
"density_atomic": 0.07055920634000327,
"volume": 283.44990026710485,
"volume_molar": 8.534875989082334,
"formula_full": "Ga1 N5 O14",
"formula_reduced": "GaN5O14",
"formula_anonymous": "AB5C14",
"energy": -131.63974746,
"energy_per_atom": -6.581987373,
"energy_above_hull": null,
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"decomposes_to": null,
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"updated_at": "2021-11-28T01:36:50.626000Z",
"spacegroup": 82
},
{
"id": "mp-1245520",
"created_at": "2022-09-04T14:45:06.726919Z",
"structure_string": "Cu4 Ge4 N8\n1.0\n5.365632 0.000000 0.000000\n0.000000 6.438934 0.000000\n0.000000 0.000000 5.273300\nCu Ge N\n4 4 8\ndirect\n0.587410 0.871283 0.004997 Cu\n0.412590 0.128717 0.504997 Cu\n0.912590 0.371283 0.504997 Cu\n0.087410 0.628717 0.004997 Cu\n0.584032 0.376019 0.999644 Ge\n0.415968 0.623981 0.499644 Ge\n0.915968 0.876019 0.499644 Ge\n0.084032 0.123981 0.999644 Ge\n0.567583 0.389119 0.356390 N\n0.432417 0.610881 0.856390 N\n0.932417 0.889119 0.856390 N\n0.067583 0.110881 0.356390 N\n0.582789 0.865035 0.388968 N\n0.417211 0.134965 0.888968 N\n0.917211 0.365035 0.888968 N\n0.082789 0.634965 0.388968 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cu",
"Ge",
"N"
],
"chemical_system": "Cu-Ge-N",
"density": 5.986366728444483,
"density_atomic": 0.08782186315451028,
"volume": 182.1869797028815,
"volume_molar": 6.857222727562597,
"formula_full": "Cu4 Ge4 N8",
"formula_reduced": "CuGeN2",
"formula_anonymous": "ABC2",
"energy": -100.00380332,
"energy_per_atom": -6.2502377075,
"energy_above_hull": null,
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"energy_uncorrected": -97.11580332,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:51.272000Z",
"spacegroup": 33
},
{
"id": "mp-23313",
"created_at": "2022-09-04T14:45:06.743715Z",
"structure_string": "In2 Bi2\n1.0\n4.985571 0.000000 0.000000\n0.000000 4.985571 0.000000\n0.000000 0.000000 4.984821\nIn Bi\n2 2\ndirect\n0.000000 0.000000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.500000 0.000000 0.897521 Bi\n0.000000 0.500000 0.102479 Bi\n",
"nsites": 4,
"nelements": 2,
"elements": [
"In",
"Bi"
],
"chemical_system": "Bi-In",
"density": 8.67909441379237,
"density_atomic": 0.03228350000941919,
"volume": 123.90230299790731,
"volume_molar": 18.653927728539195,
"formula_full": "In2 Bi2",
"formula_reduced": "InBi",
"formula_anonymous": "AB",
"energy": -13.28809497,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:51.268000Z",
"spacegroup": 129
},
{
"id": "mp-1174794",
"created_at": "2022-09-04T14:45:06.755438Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.030409 0.000000 0.000000\n-0.125381 5.067465 0.000000\n-0.704493 -0.040467 16.726926\nLi Mn Co O\n8 2 4 14\ndirect\n0.921779 0.359752 0.855756 Li\n0.347293 0.219304 0.713087 Li\n0.785442 0.071317 0.571301 Li\n0.223154 0.922735 0.428689 Li\n0.646379 0.784966 0.286815 Li\n0.073578 0.643747 0.143808 Li\n0.501047 0.500632 0.000409 Li\n0.284553 0.571122 0.570694 Li\n0.014324 0.001176 0.000819 Mn\n0.422466 0.852652 0.854406 Mn\n0.837114 0.711727 0.705968 Co\n0.716607 0.428076 0.434685 Co\n0.142312 0.289411 0.288233 Co\n0.583069 0.146715 0.145758 Co\n0.433854 0.159950 0.926275 O\n0.860983 0.001341 0.781874 O\n0.286526 0.882733 0.647086 O\n0.744240 0.716117 0.490929 O\n0.139413 0.585350 0.357871 O\n0.613107 0.446517 0.215354 O\n0.061908 0.301407 0.073615 O\n0.415431 0.553078 0.783524 O\n0.822054 0.424339 0.649704 O\n0.273564 0.259429 0.494070 O\n0.664883 0.141197 0.359195 O\n0.104575 0.987158 0.217156 O\n0.584388 0.842818 0.073959 O\n0.995957 0.695234 0.928960 O\n",
"nsites": 28,
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],
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"density": 4.041198984864396,
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"volume": 256.8668976624813,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 1
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{
"id": "mp-1224898",
"created_at": "2022-09-04T14:45:06.757770Z",
"structure_string": "Ga2 Ag2 Ge4 Se12\n1.0\n6.369859 3.649178 0.000000\n-6.369859 3.649178 0.000000\n0.000000 3.608052 12.278621\nGa Ag Ge Se\n2 2 4 12\ndirect\n0.250734 0.001726 0.499499 Ga\n0.001726 0.250734 0.999499 Ga\n0.264766 0.857713 0.081682 Ag\n0.857713 0.264766 0.581682 Ag\n0.754902 0.261204 0.273402 Ge\n0.282788 0.285069 0.726829 Ge\n0.261204 0.754902 0.773402 Ge\n0.285069 0.282788 0.226829 Ge\n0.606632 0.038610 0.456260 Se\n0.249785 0.316311 0.542838 Se\n0.038610 0.606632 0.956260 Se\n0.316311 0.249785 0.042838 Se\n0.140851 0.511159 0.260992 Se\n0.522029 0.652338 0.739882 Se\n0.511159 0.140851 0.760992 Se\n0.652338 0.522029 0.239882 Se\n0.677322 0.023675 0.151746 Se\n0.930510 0.079877 0.847670 Se\n0.023675 0.677322 0.651746 Se\n0.079877 0.930510 0.347670 Se\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.634810130687889,
"density_atomic": 0.035036889105676594,
"volume": 570.8269344255123,
"volume_molar": 17.188000743548624,
"formula_full": "Ga2 Ag2 Ge4 Se12",
"formula_reduced": "GaAg(GeSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -84.38200457,
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"spacegroup": 9
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{
"id": "mp-21318",
"created_at": "2022-09-04T14:45:06.760585Z",
"structure_string": "Pt2 Pb4\n1.0\n-3.551390 3.551390 2.914328\n3.551390 -3.551390 2.914328\n3.551390 3.551390 -2.914328\nPt Pb\n2 4\ndirect\n0.750000 0.750000 0.000000 Pt\n0.250000 0.250000 0.000000 Pt\n0.660920 0.160920 0.821840 Pb\n0.160920 0.339080 0.500000 Pb\n0.839080 0.660920 0.500000 Pb\n0.339080 0.839080 0.178160 Pb\n",
"nsites": 6,
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"elements": [
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"Pb"
],
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"density": 13.767219828937217,
"density_atomic": 0.04080901338462092,
"volume": 147.0263430152205,
"volume_molar": 14.756888884428344,
"formula_full": "Pt2 Pb4",
"formula_reduced": "PtPb2",
"formula_anonymous": "AB2",
"energy": -27.846139200000003,
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"updated_at": "2021-11-28T01:36:48.086000Z",
"spacegroup": 140
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{
"id": "mp-25293",
"created_at": "2022-09-04T14:45:06.406695Z",
"structure_string": "Li3 Cu2 W4 O16\n1.0\n5.900519 0.000000 0.000000\n2.231805 6.502076 0.000000\n1.730315 2.271421 7.646519\nLi Cu W O\n3 2 4 16\ndirect\n0.934087 0.653863 0.130622 Li\n0.063632 0.347446 0.873165 Li\n0.436421 0.144118 0.625563 Li\n0.001901 0.495724 0.498546 Cu\n0.500796 0.005233 0.006831 Cu\n0.968890 0.041347 0.298609 W\n0.476797 0.548755 0.796132 W\n0.526679 0.455452 0.202766 W\n0.024083 0.952342 0.698380 W\n0.980664 0.758850 0.320944 O\n0.141828 0.638216 0.721624 O\n0.852519 0.364245 0.280374 O\n0.535056 0.735215 0.169850 O\n0.717985 0.484790 0.941473 O\n0.831941 0.912346 0.913718 O\n0.674525 0.579255 0.591473 O\n0.355311 0.861407 0.776140 O\n0.776396 0.014718 0.558183 O\n0.285227 0.515182 0.055950 O\n0.038946 0.232017 0.680807 O\n0.201464 0.993830 0.445914 O\n0.650519 0.143529 0.211461 O\n0.336238 0.402117 0.415771 O\n0.163845 0.094327 0.086206 O\n0.457548 0.265575 0.823397 O\n",
"nsites": 25,
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"elements": [
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"W",
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"density": 6.448637711730138,
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"volume": 293.3634650438621,
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"formula_full": "Li3 Cu2 W4 O16",
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"energy": -194.24465164,
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{
"id": "mp-1363943",
"created_at": "2022-09-04T14:45:06.408684Z",
"structure_string": "Zn12 Fe8 Ge12 O48\n1.0\n-6.075140 6.075140 6.075140\n6.075140 -6.075140 6.075140\n6.075140 6.075140 -6.075140\nZn Fe Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Zn\n0.750000 0.625000 0.875000 Zn\n0.625000 0.875000 0.750000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.250000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.750000 0.125000 0.375000 Zn\n0.250000 0.375000 0.125000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.125000 0.250000 0.375000 Zn\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.417988 0.817442 0.791014 O\n0.873026 0.399453 0.082012 O\n0.100547 0.973572 0.682558 O\n0.526428 0.626974 0.708986 O\n0.682558 0.082012 0.708986 O\n0.626974 0.708986 0.526428 O\n0.626974 0.417988 0.100547 O\n0.708986 0.526428 0.626974 O\n0.817442 0.526428 0.399453 O\n0.973572 0.791014 0.873026 O\n0.791014 0.873026 0.973572 O\n0.708986 0.682558 0.082012 O\n0.417988 0.100547 0.626974 O\n0.399453 0.817442 0.526428 O\n0.082012 0.708986 0.682558 O\n0.100547 0.626974 0.417988 O\n0.526428 0.399453 0.817442 O\n0.082012 0.873026 0.399453 O\n0.973572 0.682558 0.100547 O\n0.182558 0.473572 0.600547 O\n0.682558 0.100547 0.973572 O\n0.791014 0.417988 0.817442 O\n0.399453 0.082012 0.873026 O\n0.873026 0.973572 0.791014 O\n0.582012 0.182558 0.208986 O\n0.126974 0.600547 0.917988 O\n0.899453 0.026428 0.317442 O\n0.473572 0.373026 0.291014 O\n0.317442 0.917988 0.291014 O\n0.373026 0.291014 0.473572 O\n0.373026 0.582012 0.899453 O\n0.291014 0.473572 0.373026 O\n0.126974 0.026428 0.208986 O\n0.600547 0.917988 0.126974 O\n0.208986 0.582012 0.182558 O\n0.182558 0.208986 0.582012 O\n0.317442 0.899453 0.026428 O\n0.026428 0.317442 0.899453 O\n0.917988 0.126974 0.600547 O\n0.473572 0.600547 0.182558 O\n0.899453 0.373026 0.582012 O\n0.917988 0.291014 0.317442 O\n0.600547 0.182558 0.473572 O\n0.582012 0.899453 0.373026 O\n0.291014 0.317442 0.917988 O\n0.208986 0.126974 0.026428 O\n0.026428 0.208986 0.126974 O\n0.817442 0.791014 0.417988 O\n",
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"elements": [
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],
"chemical_system": "Fe-Ge-O-Zn",
"density": 5.316204875280693,
"density_atomic": 0.08919923379888174,
"volume": 896.8686903788509,
"volume_molar": 6.751336870872873,
"formula_full": "Zn12 Fe8 Ge12 O48",
"formula_reduced": "Zn3Fe2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -521.9624718499999,
"energy_per_atom": -6.524530898124999,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.93847185,
"band_gap": 1.91,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.9997806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.543000Z",
"spacegroup": 230
},
{
"id": "mp-1179414",
"created_at": "2022-09-04T14:45:06.408868Z",
"structure_string": "Sn8\n1.0\n4.898588 2.262701 -1.654551\n-4.898588 2.262701 1.654551\n0.033039 0.000000 10.304749\nSn\n8\ndirect\n0.500000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.005470 0.005470 0.750000 Sn\n0.994530 0.994530 0.250000 Sn\n0.252093 0.757547 0.622318 Sn\n0.757547 0.252093 0.877682 Sn\n0.747907 0.242453 0.377682 Sn\n0.242453 0.747907 0.122318 Sn\n",
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"elements": [
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],
"chemical_system": "Sn",
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"density_atomic": 0.03498278944849267,
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"volume_molar": 17.21458138398818,
"formula_full": "Sn8",
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"updated_at": "2021-11-28T01:36:52.486000Z",
"spacegroup": 71
}
]
}