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{
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{
"id": "mp-3526",
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{
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{
"id": "mp-1246976",
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"volume": 63.46566663821164,
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"formula_full": "Pd1 C1 N2",
"formula_reduced": "PdCN2",
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"energy": -30.03502154,
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{
"id": "mp-1234337",
"created_at": "2022-09-04T14:41:13.031949Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.159667 5.275059 6.701824\n3.114852 5.275492 -6.721635\n-5.987871 0.038702 -6.580863\nMg Ag Pb O\n1 14 6 18\ndirect\n0.575892 0.077613 0.739768 Mg\n0.861599 0.161885 0.658538 Ag\n0.153432 0.343950 0.834478 Ag\n0.670852 0.801881 0.832488 Ag\n0.499181 0.023181 0.436094 Ag\n0.069876 0.902205 0.929315 Ag\n0.251848 0.748992 0.735829 Ag\n0.411275 0.594473 0.587408 Ag\n0.596727 0.409853 0.420862 Ag\n0.752033 0.259329 0.250241 Ag\n0.929613 0.084604 0.076619 Ag\n0.008022 0.503142 0.495110 Ag\n0.842230 0.667339 0.166906 Ag\n0.170203 0.835940 0.324053 Ag\n0.500347 0.508931 0.020307 Ag\n0.441944 0.201240 0.898581 Pb\n0.832133 0.489767 0.831381 Pb\n0.170983 0.165787 0.490402 Pb\n0.838192 0.829251 0.491953 Pb\n0.167124 0.497371 0.171165 Pb\n0.506363 0.830522 0.166451 Pb\n0.777250 0.217509 0.833020 O\n0.564517 0.470078 0.829756 O\n0.902247 0.096176 0.467522 O\n0.176218 0.150290 0.762546 O\n0.857681 0.763445 0.762377 O\n0.494003 0.877749 0.892783 O\n0.109126 0.527766 0.899306 O\n0.434188 0.175999 0.546506 O\n0.824105 0.561841 0.552722 O\n0.517795 0.081831 0.164229 O\n0.191609 0.436645 0.444361 O\n0.901878 0.482959 0.111019 O\n0.571593 0.807230 0.438236 O\n0.139985 0.236825 0.223443 O\n0.773307 0.848291 0.218749 O\n0.436828 0.560567 0.202535 O\n0.109181 0.896993 0.508059 O\n0.235186 0.768269 0.146586 O\n",
"nsites": 39,
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"elements": [
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],
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"formula_full": "Mg1 Ag14 Pb6 O18",
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"energy": -185.01803447,
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{
"id": "mp-3173",
"created_at": "2022-09-04T14:41:05.052182Z",
"structure_string": "Ca1 Al1 Si1\n1.0\n2.102051 -3.640859 0.000000\n2.102051 3.640859 0.000000\n0.000000 0.000000 4.381114\nCa Al Si\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.500000 Al\n0.333333 0.666667 0.500000 Si\n",
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"density": 2.3559907742364445,
"density_atomic": 0.04473625199606475,
"volume": 67.05970809230726,
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"formula_full": "Ca1 Al1 Si1",
"formula_reduced": "CaAlSi",
"formula_anonymous": "ABC",
"energy": -12.26005355,
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"updated_at": "2021-11-28T01:35:14.731000Z",
"spacegroup": 187
},
{
"id": "mp-1446433",
"created_at": "2022-09-04T14:41:13.056641Z",
"structure_string": "Ca4 W2 N4\n1.0\n2.586502 5.520315 0.000000\n-2.586502 5.520315 0.000000\n0.000000 3.009740 5.884702\nCa W N\n4 2 4\ndirect\n0.322064 0.322064 0.629281 Ca\n0.677936 0.677936 0.370719 Ca\n0.974834 0.974834 0.767608 Ca\n0.025166 0.025166 0.232392 Ca\n0.643673 0.643673 0.869411 W\n0.356327 0.356327 0.130589 W\n0.816819 0.816819 0.614297 N\n0.183181 0.183181 0.385703 N\n0.502502 0.502502 0.218222 N\n0.497498 0.497498 0.781778 N\n",
"nsites": 10,
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"volume": 168.04714925604037,
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"formula_full": "Ca4 W2 N4",
"formula_reduced": "Ca2WN2",
"formula_anonymous": "AB2C2",
"energy": -75.74774025,
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},
{
"id": "mp-30232",
"created_at": "2022-09-04T14:41:13.061085Z",
"structure_string": "Tb12 Si4 Br12\n1.0\n-5.832973 5.832973 5.832973\n5.832973 -5.832973 5.832973\n5.832973 5.832973 -5.832973\nTb Si Br\n12 4 12\ndirect\n0.262581 0.012581 0.025163 Tb\n0.025163 0.262581 0.012581 Tb\n0.487419 0.750000 0.012581 Tb\n0.750000 0.237419 0.262581 Tb\n0.012581 0.025163 0.262581 Tb\n0.012581 0.487419 0.750000 Tb\n0.237419 0.262581 0.750000 Tb\n0.262581 0.750000 0.237419 Tb\n0.237419 0.474837 0.487419 Tb\n0.474837 0.487419 0.237419 Tb\n0.750000 0.012581 0.487419 Tb\n0.487419 0.237419 0.474837 Tb\n0.000000 0.250000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.500000 0.000000 0.250000 Si\n0.250000 0.250000 0.250000 Si\n0.754626 0.745374 0.250000 Br\n0.504626 0.250000 0.995374 Br\n0.250000 0.995374 0.504626 Br\n0.509251 0.504626 0.754626 Br\n0.995374 0.990749 0.745374 Br\n0.745374 0.995374 0.990749 Br\n0.504626 0.754626 0.509251 Br\n0.754626 0.509251 0.504626 Br\n0.995374 0.504626 0.250000 Br\n0.990749 0.745374 0.995374 Br\n0.250000 0.754626 0.745374 Br\n0.745374 0.250000 0.754626 Br\n",
"nsites": 28,
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],
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"density": 6.2299821658621335,
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"volume": 793.834354458991,
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"formula_full": "Tb12 Si4 Br12",
"formula_reduced": "Tb3SiBr3",
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"spacegroup": 214
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{
"id": "mp-773058",
"created_at": "2022-09-04T14:41:05.033447Z",
"structure_string": "Ba6 Ti7 Sb9 O42\n1.0\n7.909714 4.576806 0.000000\n-7.909714 4.576806 0.000000\n0.000000 0.036347 12.124153\nBa Ti Sb O\n6 7 9 42\ndirect\n0.406289 0.406289 0.244874 Ba\n0.588317 0.588317 0.750777 Ba\n0.001181 0.592446 0.244280 Ba\n0.003701 0.404862 0.750478 Ba\n0.404862 0.003701 0.750478 Ba\n0.592446 0.001181 0.244280 Ba\n0.249748 0.249748 0.911643 Ti\n0.248238 0.248238 0.605307 Ti\n0.749239 0.749239 0.102525 Ti\n0.999605 0.748411 0.603326 Ti\n0.252398 0.008328 0.096989 Ti\n0.008328 0.252398 0.096989 Ti\n0.748411 0.999605 0.603326 Ti\n0.757582 0.757582 0.413442 Sb\n0.667972 0.334051 0.999915 Sb\n0.665860 0.332991 0.500170 Sb\n0.002717 0.760964 0.914242 Sb\n0.241182 0.999845 0.411096 Sb\n0.999845 0.241182 0.411096 Sb\n0.334051 0.667972 0.999915 Sb\n0.332991 0.665860 0.500170 Sb\n0.760964 0.002717 0.914242 Sb\n0.203529 0.203529 0.070921 O\n0.202787 0.202787 0.421818 O\n0.217307 0.217307 0.752433 O\n0.481568 0.311309 0.601500 O\n0.481355 0.312001 0.900433 O\n0.785563 0.785563 0.250074 O\n0.485301 0.170926 0.101853 O\n0.486689 0.171914 0.394250 O\n0.799884 0.799884 0.576971 O\n0.796593 0.796593 0.923415 O\n0.686979 0.517184 0.099656 O\n0.684287 0.512847 0.394169 O\n0.829545 0.515414 0.894020 O\n0.830577 0.518273 0.599408 O\n0.996478 0.796826 0.076463 O\n0.999489 0.795963 0.423651 O\n0.687736 0.169123 0.599797 O\n0.682177 0.171102 0.892773 O\n0.000410 0.784675 0.750954 O\n0.828093 0.315416 0.394118 O\n0.833331 0.312387 0.095626 O\n0.198261 0.999722 0.575562 O\n0.200835 0.997184 0.925766 O\n0.214038 0.998839 0.247399 O\n0.169123 0.687736 0.599797 O\n0.171102 0.682177 0.892773 O\n0.998839 0.214038 0.247399 O\n0.312387 0.833331 0.095626 O\n0.315416 0.828093 0.394118 O\n0.999722 0.198261 0.575562 O\n0.997184 0.200835 0.925766 O\n0.170926 0.485301 0.101853 O\n0.171914 0.486689 0.394250 O\n0.311309 0.481568 0.601500 O\n0.312001 0.481355 0.900433 O\n0.518273 0.830577 0.599408 O\n0.515414 0.829545 0.894020 O\n0.512847 0.684287 0.394169 O\n0.517184 0.686979 0.099656 O\n0.784675 0.000410 0.750954 O\n0.795963 0.999489 0.423651 O\n0.796826 0.996478 0.076463 O\n",
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"volume": 877.818417589307,
"volume_molar": 8.259915738192603,
"formula_full": "Ba6 Ti7 Sb9 O42",
"formula_reduced": "Ba6Ti7(Sb3O14)3",
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"energy": -488.39237879,
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"updated_at": "2021-11-28T01:35:14.900000Z",
"spacegroup": 8
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{
"id": "mp-1176540",
"created_at": "2022-09-04T14:41:05.032500Z",
"structure_string": "Li2 V2 Cr2 O8\n1.0\n3.029293 5.005000 -0.087996\n3.029261 1.585352 4.748064\n3.029296 -1.585335 -4.748092\nLi V Cr O\n2 2 2 8\ndirect\n0.000005 0.999995 0.499992 Li\n0.499995 0.500005 0.499998 Li\n0.132847 0.249999 0.117151 V\n0.867142 0.749998 0.882860 V\n0.500005 0.499961 0.999972 Cr\n0.500004 0.000036 0.500033 Cr\n0.248795 0.500831 0.252034 O\n0.751206 0.000833 0.249634 O\n0.248789 0.999172 0.750376 O\n0.751201 0.499171 0.747956 O\n0.274840 0.979225 0.245932 O\n0.733293 0.520773 0.245939 O\n0.725176 0.020755 0.754057 O\n0.266701 0.479246 0.754067 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 144.82115178407642,
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"formula_full": "Li2 V2 Cr2 O8",
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"spacegroup": 74
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{
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"created_at": "2022-09-04T14:41:05.030700Z",
"structure_string": "K4 Yb2 Sb2 O14\n1.0\n-4.053934 4.147529 5.784652\n4.053934 -4.147529 5.784652\n4.053934 4.147529 -5.784652\nK Yb Sb O\n4 2 2 14\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.876479 0.584082 0.292397 O\n0.208316 0.915918 0.292397 O\n0.172814 0.788087 0.742788 O\n0.454701 0.711913 0.384726 O\n0.454701 0.069974 0.742788 O\n0.172814 0.430026 0.384726 O\n0.827186 0.569974 0.615274 O\n0.545299 0.930026 0.257212 O\n0.545299 0.288087 0.615274 O\n0.827186 0.211913 0.257212 O\n0.383712 0.250000 0.133712 O\n0.123521 0.415918 0.707603 O\n0.791684 0.084082 0.707603 O\n0.616288 0.750000 0.866288 O\n",
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{
"id": "mp-1190769",
"created_at": "2022-09-04T14:41:13.070737Z",
"structure_string": "Nd2 In4 Ni18\n1.0\n0.000000 0.000000 4.861273\n8.280840 0.000000 0.000000\n0.000000 8.280840 0.000000\nNd In Ni\n2 4 18\ndirect\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.000000 0.624004 0.124004 In\n0.000000 0.375996 0.875996 In\n0.000000 0.875996 0.624004 In\n0.000000 0.124004 0.375996 In\n0.751939 0.176645 0.676645 Ni\n0.751939 0.823355 0.323355 Ni\n0.751939 0.323355 0.176645 Ni\n0.751939 0.676645 0.823355 Ni\n0.248061 0.823355 0.323355 Ni\n0.248061 0.176645 0.676645 Ni\n0.248061 0.676645 0.823355 Ni\n0.248061 0.323355 0.176645 Ni\n0.500000 0.708831 0.564450 Ni\n0.500000 0.291169 0.435550 Ni\n0.500000 0.791169 0.064450 Ni\n0.500000 0.208831 0.935550 Ni\n0.500000 0.564450 0.291169 Ni\n0.500000 0.435550 0.708831 Ni\n0.500000 0.064450 0.208831 Ni\n0.500000 0.935550 0.791169 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"In",
"Ni"
],
"chemical_system": "In-Nd-Ni",
"density": 8.987604078221183,
"density_atomic": 0.07199667565604212,
"volume": 333.3487245252534,
"volume_molar": 8.364470588573083,
"formula_full": "Nd2 In4 Ni18",
"formula_reduced": "NdIn2Ni9",
"formula_anonymous": "AB2C9",
"energy": -129.53840289,
"energy_per_atom": -5.39743345375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.53840289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4513281,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.458000Z",
"spacegroup": 127
},
{
"id": "mp-1018145",
"created_at": "2022-09-04T14:41:13.073357Z",
"structure_string": "Mn1 Sn1\n1.0\n0.000000 2.747798 2.747798\n2.747798 0.000000 2.747798\n2.747798 2.747798 0.000000\nMn Sn\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mn",
"Sn"
],
"chemical_system": "Mn-Sn",
"density": 6.949196475794385,
"density_atomic": 0.048199839348138755,
"volume": 41.493914233911866,
"volume_molar": 12.494109609999242,
"formula_full": "Mn1 Sn1",
"formula_reduced": "MnSn",
"formula_anonymous": "AB",
"energy": -12.52051645,
"energy_per_atom": -6.260258225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.52051645,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0932281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.568000Z",
"spacegroup": 225
}
]
}