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{
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"results": [
{
"id": "mp-10232",
"created_at": "2022-09-04T14:43:15.820098Z",
"structure_string": "Na1 Mn1 Se2\n1.0\n2.012879 -3.486408 0.000000\n2.012879 3.486408 0.000000\n0.000000 0.000000 7.234137\nNa Mn Se\n1 1 2\ndirect\n0.000000 0.000000 0.227119 Na\n0.333333 0.666667 0.665617 Mn\n0.333333 0.666667 0.982882 Se\n0.666667 0.333333 0.523482 Se\n",
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"volume": 101.53425890138868,
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{
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"structure_string": "Mn10 Fe2 N8\n1.0\n6.629479 0.000000 0.000000\n0.000000 6.083185 0.000000\n0.000000 0.000000 4.699646\nMn Fe N\n10 2 8\ndirect\n0.556577 0.523250 0.250039 Mn\n0.943423 0.523250 0.250039 Mn\n0.556577 0.976750 0.250039 Mn\n0.943423 0.976750 0.250039 Mn\n0.443423 0.476750 0.749961 Mn\n0.056577 0.476750 0.749961 Mn\n0.443423 0.023250 0.749961 Mn\n0.056577 0.023250 0.749961 Mn\n0.750000 0.750000 0.782906 Mn\n0.250000 0.250000 0.217094 Mn\n0.750000 0.250000 0.648720 Fe\n0.250000 0.750000 0.351280 Fe\n0.750000 0.032734 0.949603 N\n0.750000 0.467266 0.949603 N\n0.250000 0.967266 0.050397 N\n0.250000 0.532734 0.050397 N\n0.502338 0.750000 0.541315 N\n0.997662 0.750000 0.541315 N\n0.497662 0.250000 0.458685 N\n0.002338 0.250000 0.458685 N\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Fe-Mn-N",
"density": 6.773649355669272,
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"volume": 189.52895565497795,
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"formula_full": "Mn10 Fe2 N8",
"formula_reduced": "Mn5FeN4",
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"energy": -180.49292643,
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"updated_at": "2021-11-28T01:36:10.213000Z",
"spacegroup": 59
},
{
"id": "mp-772128",
"created_at": "2022-09-04T14:43:16.188652Z",
"structure_string": "Mn5 Nb1 P6 O24\n1.0\n7.559836 -4.358150 0.000000\n7.559836 4.358150 0.000000\n5.047418 0.000000 7.118158\nMn Nb P O\n5 1 6 24\ndirect\n0.005117 0.005117 0.005117 Mn\n0.355439 0.355439 0.355439 Mn\n0.500330 0.500330 0.500330 Mn\n0.146703 0.146703 0.146703 Mn\n0.644582 0.644582 0.644582 Mn\n0.856038 0.856038 0.856038 Nb\n0.747838 0.045620 0.450959 P\n0.045620 0.450959 0.747838 P\n0.450959 0.747838 0.045620 P\n0.539254 0.256133 0.956656 P\n0.956656 0.539254 0.256133 P\n0.256133 0.956656 0.539254 P\n0.888440 0.489108 0.690408 O\n0.489108 0.690408 0.888440 O\n0.690408 0.888440 0.489108 O\n0.914971 0.059251 0.262643 O\n0.813819 0.992650 0.615546 O\n0.591234 0.236989 0.446189 O\n0.059251 0.262643 0.914971 O\n0.236989 0.446189 0.591234 O\n0.385931 0.194529 0.989499 O\n0.446189 0.591234 0.236989 O\n0.736200 0.088287 0.934543 O\n0.989499 0.385931 0.194529 O\n0.992650 0.615546 0.813819 O\n0.262643 0.914971 0.059251 O\n0.560401 0.412927 0.760143 O\n0.615546 0.813819 0.992650 O\n0.760143 0.560401 0.412927 O\n0.934543 0.736200 0.088287 O\n0.412927 0.760143 0.560401 O\n0.194529 0.989499 0.385931 O\n0.088287 0.934543 0.736200 O\n0.308123 0.110586 0.512926 O\n0.512926 0.308123 0.110586 O\n0.110586 0.512926 0.308123 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Nb",
"P",
"O"
],
"chemical_system": "Mn-Nb-O-P",
"density": 3.3187409811345145,
"density_atomic": 0.07675211173622025,
"volume": 469.0424691339296,
"volume_molar": 7.846221587617998,
"formula_full": "Mn5 Nb1 P6 O24",
"formula_reduced": "Mn5Nb(PO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -298.45721586,
"energy_per_atom": -8.290478218333334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:10.602000Z",
"spacegroup": 146
},
{
"id": "mp-1078168",
"created_at": "2022-09-04T14:43:16.190619Z",
"structure_string": "In2 Cu1 Se4\n1.0\n-2.873075 2.873075 5.795184\n2.873075 -2.873075 5.795184\n2.873075 2.873075 -5.795184\nIn Cu Se\n2 1 4\ndirect\n0.500000 0.500000 0.000000 In\n0.750000 0.250000 0.500000 In\n0.000000 0.000000 0.000000 Cu\n0.611274 0.662378 0.532589 Se\n0.129790 0.078685 0.467411 Se\n0.921315 0.388726 0.051105 Se\n0.337622 0.870210 0.948895 Se\n",
"nsites": 7,
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"elements": [
"In",
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],
"chemical_system": "Cu-In-Se",
"density": 5.28519397698197,
"density_atomic": 0.03658279579227374,
"volume": 191.34677512751486,
"volume_molar": 16.461674482713736,
"formula_full": "In2 Cu1 Se4",
"formula_reduced": "In2CuSe4",
"formula_anonymous": "AB2C4",
"energy": -28.126243559999995,
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"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.930000Z",
"spacegroup": 82
},
{
"id": "mp-1219361",
"created_at": "2022-09-04T14:43:16.209622Z",
"structure_string": "Sm1 Fe10 Re2\n1.0\n0.000000 0.000000 4.700586\n-4.354082 4.239310 2.350293\n-4.354082 -4.239310 -2.350293\nSm Fe Re\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.721899 0.778101 0.221899 Fe\n0.278101 0.221899 0.778101 Fe\n0.500000 0.767143 0.767143 Fe\n0.500000 0.232857 0.232857 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.640213 0.359787 0.640213 Fe\n0.359787 0.640213 0.359787 Fe\n0.000000 0.357886 0.357886 Re\n0.000000 0.642114 0.642114 Re\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Sm",
"Fe",
"Re"
],
"chemical_system": "Fe-Re-Sm",
"density": 10.346441269434852,
"density_atomic": 0.07491513638661791,
"volume": 173.5296847476899,
"volume_molar": 8.038616827607798,
"formula_full": "Sm1 Fe10 Re2",
"formula_reduced": "Sm(Fe5Re)2",
"formula_anonymous": "AB2C10",
"energy": -114.46487745,
"energy_per_atom": -8.804990573076923,
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"updated_at": "2021-11-28T01:36:00.406000Z",
"spacegroup": 71
},
{
"id": "mp-1221498",
"created_at": "2022-09-04T14:43:16.214705Z",
"structure_string": "Mo2 C1\n1.0\n1.536551 -2.661384 0.000000\n1.536551 2.661384 0.000000\n0.000000 0.000000 4.652537\nMo C\n2 1\ndirect\n0.333333 0.666667 0.249935 Mo\n0.666667 0.333333 0.750065 Mo\n0.000000 0.000000 0.500000 C\n",
"nsites": 3,
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"elements": [
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"C"
],
"chemical_system": "C-Mo",
"density": 8.897585334040542,
"density_atomic": 0.07884005203408602,
"volume": 38.05172526653037,
"volume_molar": 7.638428190529814,
"formula_full": "Mo2 C1",
"formula_reduced": "Mo2C",
"formula_anonymous": "AB2",
"energy": -31.0583836,
"energy_per_atom": -10.352794533333332,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.711000Z",
"spacegroup": 164
},
{
"id": "mp-1276032",
"created_at": "2022-09-04T14:43:16.225002Z",
"structure_string": "Li4 Ti2 Cr2 O8\n1.0\n5.179045 0.018292 -0.012383\n-1.632898 5.774748 -0.015835\n-1.654635 2.616627 5.064938\nLi Ti Cr O\n4 2 2 8\ndirect\n0.000160 0.500159 0.499345 Li\n0.998878 0.000245 0.001396 Li\n0.006662 0.000540 0.496636 Li\n0.994805 0.498686 0.003210 Li\n0.502146 0.757647 0.742117 Ti\n0.501085 0.241524 0.257382 Ti\n0.499769 0.251958 0.751566 Cr\n0.497556 0.747839 0.247079 Cr\n0.726503 0.618076 0.634824 O\n0.734940 0.149569 0.116345 O\n0.274050 0.886417 0.860586 O\n0.266449 0.346438 0.388553 O\n0.732759 0.122523 0.628911 O\n0.726698 0.616775 0.118528 O\n0.275444 0.384313 0.878076 O\n0.262096 0.877290 0.375444 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.889126483325421,
"density_atomic": 0.10541470169688309,
"volume": 151.7814853378567,
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"formula_full": "Li4 Ti2 Cr2 O8",
"formula_reduced": "Li2TiCrO4",
"formula_anonymous": "ABC2D4",
"energy": -124.735848,
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"spacegroup": 8
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{
"id": "mp-760989",
"created_at": "2022-09-04T14:43:16.257374Z",
"structure_string": "Li6 Mn6 Ni2 O16\n1.0\n2.848427 -4.933621 0.000000\n2.848427 4.933621 0.000000\n0.000000 0.000000 9.539559\nLi Mn Ni O\n6 6 2 16\ndirect\n0.827606 0.172394 0.554956 Li\n0.827606 0.655211 0.554956 Li\n0.344789 0.172394 0.554956 Li\n0.655211 0.827606 0.054956 Li\n0.172394 0.344789 0.054956 Li\n0.172394 0.827606 0.054956 Li\n0.833227 0.166773 0.286153 Mn\n0.833227 0.666454 0.286153 Mn\n0.333546 0.166773 0.286153 Mn\n0.666454 0.833227 0.786153 Mn\n0.166773 0.333546 0.786153 Mn\n0.166773 0.833227 0.786153 Mn\n0.666667 0.333333 0.011025 Ni\n0.333333 0.666667 0.511025 Ni\n0.840888 0.159112 0.898827 O\n0.971905 0.485953 0.164047 O\n0.840888 0.681776 0.898827 O\n0.666667 0.333333 0.397416 O\n0.514047 0.028095 0.164047 O\n0.514047 0.485953 0.164047 O\n0.681776 0.840888 0.398827 O\n0.318224 0.159112 0.898827 O\n0.485953 0.514047 0.664047 O\n0.485953 0.971905 0.664047 O\n0.000000 0.000000 0.677806 O\n0.333333 0.666667 0.897416 O\n0.000000 0.000000 0.177806 O\n0.159112 0.318224 0.398827 O\n0.028095 0.514047 0.664047 O\n0.159112 0.840888 0.398827 O\n",
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"elements": [
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"Ni",
"O"
],
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"density": 4.611826673858885,
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"volume": 268.11997596203537,
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"formula_full": "Li6 Mn6 Ni2 O16",
"formula_reduced": "Li3Mn3NiO8",
"formula_anonymous": "AB3C3D8",
"energy": -213.26008974,
"energy_per_atom": -7.108669658,
"energy_above_hull": null,
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{
"id": "mp-757052",
"created_at": "2022-09-04T14:43:16.265873Z",
"structure_string": "Mn2 Fe3 P6 W1 O24\n1.0\n7.520626 -4.345872 0.000000\n7.520626 4.345872 0.000000\n5.009318 0.000000 7.095996\nMn Fe P W O\n2 3 6 1 24\ndirect\n0.995469 0.995469 0.995469 Mn\n0.499414 0.499414 0.499414 Mn\n0.644721 0.644721 0.644721 Fe\n0.853787 0.853787 0.853787 Fe\n0.355331 0.355331 0.355331 Fe\n0.955624 0.253299 0.547194 P\n0.547194 0.955624 0.253299 P\n0.253299 0.547194 0.955624 P\n0.745390 0.462250 0.042943 P\n0.462250 0.042943 0.745390 P\n0.042943 0.745390 0.462250 P\n0.143678 0.143678 0.143678 W\n0.502430 0.112557 0.315083 O\n0.315083 0.502430 0.112557 O\n0.112557 0.315083 0.502430 O\n0.941105 0.087050 0.735355 O\n0.999109 0.184885 0.387211 O\n0.763799 0.413499 0.553715 O\n0.735355 0.941105 0.087050 O\n0.553715 0.763799 0.413499 O\n0.813105 0.612717 0.004283 O\n0.413499 0.553715 0.763799 O\n0.912750 0.262484 0.065039 O\n0.612717 0.004283 0.813105 O\n0.387211 0.999109 0.184885 O\n0.087050 0.735355 0.941105 O\n0.588359 0.438392 0.237698 O\n0.184885 0.387211 0.999109 O\n0.438392 0.237698 0.588359 O\n0.262484 0.065039 0.912750 O\n0.237698 0.588359 0.438392 O\n0.004283 0.813105 0.612717 O\n0.065039 0.912750 0.262484 O\n0.883350 0.696255 0.490658 O\n0.696255 0.490658 0.883350 O\n0.490658 0.883350 0.696255 O\n",
"nsites": 36,
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"elements": [
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"density": 3.691193982881031,
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"volume": 463.8464960803118,
"volume_molar": 7.759302473412294,
"formula_full": "Mn2 Fe3 P6 W1 O24",
"formula_reduced": "Mn2Fe3P6WO24",
"formula_anonymous": "AB2C3D6E24",
"energy": -295.3444121,
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{
"id": "mp-1223722",
"created_at": "2022-09-04T14:43:16.283354Z",
"structure_string": "In1 Sn3\n1.0\n1.683538 -2.915973 0.000000\n1.683538 2.915973 0.000000\n0.000000 0.000000 11.224780\nIn Sn\n1 3\ndirect\n0.666667 0.333333 0.000000 In\n0.666667 0.333333 0.500000 Sn\n0.333333 0.666667 0.249537 Sn\n0.333333 0.666667 0.750463 Sn\n",
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"density": 7.095905105591505,
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"volume": 110.20828783644622,
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"formula_full": "In1 Sn3",
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"formula_anonymous": "AB3",
"energy": -14.57516206,
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"energy_above_hull": null,
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},
{
"id": "mp-1518305",
"created_at": "2022-09-04T14:43:16.290073Z",
"structure_string": "Na1 Ca1 Eu1 W1 O6\n1.0\n-0.000000 -4.197030 -4.197030\n4.197030 -0.000000 -4.197030\n4.197030 -4.197030 0.000000\nNa Ca Eu W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ca\n-0.000000 0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 W\n0.731383 0.268617 0.268617 O\n0.268617 0.731383 0.731383 O\n0.731383 0.268617 0.731383 O\n0.268617 0.731383 0.268617 O\n0.731383 0.731383 0.268617 O\n0.268617 0.268617 0.731383 O\n",
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"elements": [
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"W",
"O"
],
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"density": 5.5575374948927045,
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"volume": 147.86187743428383,
"volume_molar": 8.904450389471249,
"formula_full": "Na1 Ca1 Eu1 W1 O6",
"formula_reduced": "NaCaEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -81.99230858,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.43230858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.074000Z",
"spacegroup": 216
},
{
"id": "mp-1216424",
"created_at": "2022-09-04T14:43:16.367655Z",
"structure_string": "V1 Co1 Ni1 Pd1\n1.0\n8.452595 -1.316666 0.000000\n8.452595 1.316666 0.000000\n8.247497 0.000000 2.271290\nV Co Ni Pd\n1 1 1 1\ndirect\n0.254132 0.254132 0.254132 V\n0.000614 0.000614 0.000614 Co\n0.745446 0.745446 0.745446 Ni\n0.499808 0.499808 0.499808 Pd\n",
"nsites": 4,
"nelements": 4,
"elements": [
"V",
"Co",
"Ni",
"Pd"
],
"chemical_system": "Co-Ni-Pd-V",
"density": 9.03222450425584,
"density_atomic": 0.07912099228782549,
"volume": 50.55548324582234,
"volume_molar": 7.611305907404094,
"formula_full": "V1 Co1 Ni1 Pd1",
"formula_reduced": "VCoNiPd",
"formula_anonymous": "ABCD",
"energy": -26.99284417,
"energy_per_atom": -6.7482110425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.99284417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4802621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.562000Z",
"spacegroup": 160
}
]
}