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{
"id": "mp-642279",
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"structure_string": "U6 Fe16 Si7\n1.0\n0.000000 5.810994 5.810994\n5.810994 0.000000 5.810994\n5.810994 5.810994 0.000000\nU Fe Si\n6 16 7\ndirect\n0.781874 0.218126 0.781874 U\n0.218126 0.781874 0.218126 U\n0.218126 0.218126 0.781874 U\n0.781874 0.781874 0.218126 U\n0.218126 0.781874 0.781874 U\n0.781874 0.218126 0.218126 U\n0.170544 0.170544 0.170544 Fe\n0.170544 0.170544 0.488369 Fe\n0.829456 0.829456 0.511631 Fe\n0.829456 0.511631 0.829456 Fe\n0.621883 0.134351 0.621883 Fe\n0.829456 0.829456 0.829456 Fe\n0.378117 0.378117 0.378117 Fe\n0.621883 0.621883 0.621883 Fe\n0.488369 0.170544 0.170544 Fe\n0.511631 0.829456 0.829456 Fe\n0.170544 0.488369 0.170544 Fe\n0.621883 0.621883 0.134351 Fe\n0.378117 0.378117 0.865649 Fe\n0.865649 0.378117 0.378117 Fe\n0.378117 0.865649 0.378117 Fe\n0.134351 0.621883 0.621883 Fe\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n",
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"formula_full": "U6 Fe16 Si7",
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{
"id": "mp-1180705",
"created_at": "2022-09-04T14:42:41.134918Z",
"structure_string": "Mn2 Ni2 O6\n1.0\n4.584406 1.986322 11.101052\n-1.328383 1.011476 5.473281\n-3.913261 -3.397461 -3.240585\nMn Ni O\n2 2 6\ndirect\n0.665749 0.652685 0.819910 Mn\n0.334251 0.347315 0.180090 Mn\n0.009119 0.230827 0.747941 Ni\n0.990881 0.769173 0.252059 Ni\n0.855768 0.817189 0.735159 O\n0.488722 0.218549 0.689896 O\n0.151036 0.685222 0.773831 O\n0.144232 0.182811 0.264841 O\n0.511278 0.781451 0.310104 O\n0.848964 0.314778 0.226169 O\n",
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"volume": 113.16751063504736,
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"formula_full": "Mn2 Ni2 O6",
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"updated_at": "2021-11-28T01:35:54.182000Z",
"spacegroup": 12
},
{
"id": "mp-1026722",
"created_at": "2022-09-04T14:42:40.680776Z",
"structure_string": "La1 Mg14 Sb1\n1.0\n6.488891 0.000000 0.000000\n-3.244445 5.619543 -0.000000\n0.000000 -0.000000 10.743906\nLa Mg Sb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 La\n0.174125 0.837062 0.125000 Mg\n0.163941 0.831970 0.625000 Mg\n0.662938 0.325875 0.125000 Mg\n0.668030 0.336059 0.625000 Mg\n0.662938 0.837062 0.125000 Mg\n0.668030 0.831970 0.625000 Mg\n0.333790 0.166210 0.378127 Mg\n0.333790 0.166210 0.871873 Mg\n0.333790 0.667580 0.378127 Mg\n0.333790 0.667580 0.871873 Mg\n0.832420 0.166210 0.378127 Mg\n0.832420 0.166210 0.871873 Mg\n0.833333 0.666667 0.369840 Mg\n0.833333 0.666667 0.880160 Mg\n0.166667 0.333333 0.625000 Sb\n",
"nsites": 16,
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"elements": [
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"density": 2.547083946595682,
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"volume": 391.7722561811712,
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"formula_full": "La1 Mg14 Sb1",
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"spacegroup": 187
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{
"id": "mp-694547",
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"structure_string": "Mn6 P6 O24\n1.0\n5.184402 -7.163889 0.000000\n5.184402 7.163889 0.000000\n-4.714774 0.000000 7.481326\nMn P O\n6 6 24\ndirect\n0.536657 0.756093 0.958787 Mn\n0.958787 0.536657 0.756093 Mn\n0.067782 0.476987 0.251531 Mn\n0.251531 0.067782 0.476987 Mn\n0.756093 0.958787 0.536657 Mn\n0.476987 0.251531 0.067782 Mn\n0.609646 0.210282 0.424360 P\n0.720773 0.119151 0.911366 P\n0.911366 0.720773 0.119151 P\n0.119151 0.911366 0.720773 P\n0.424360 0.609646 0.210282 P\n0.210282 0.424360 0.609646 P\n0.714065 0.353945 0.622562 O\n0.374024 0.409127 0.119402 O\n0.391739 0.674396 0.062758 O\n0.205890 0.927032 0.594205 O\n0.679844 0.040838 0.714179 O\n0.027837 0.917278 0.260960 O\n0.119402 0.374024 0.409127 O\n0.040838 0.714179 0.679844 O\n0.917278 0.260960 0.027837 O\n0.353945 0.622562 0.714065 O\n0.927032 0.594205 0.205890 O\n0.974910 0.684710 0.973782 O\n0.293968 0.300683 0.640739 O\n0.062758 0.391739 0.674396 O\n0.714179 0.679844 0.040838 O\n0.300683 0.640739 0.293968 O\n0.640739 0.293968 0.300683 O\n0.260960 0.027837 0.917278 O\n0.594205 0.205890 0.927032 O\n0.622562 0.714065 0.353945 O\n0.409127 0.119402 0.374024 O\n0.973782 0.974910 0.684710 O\n0.674396 0.062758 0.391739 O\n0.684710 0.973782 0.974910 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Mn-O-P",
"density": 2.687652656507832,
"density_atomic": 0.06478081505747574,
"volume": 555.7200842264732,
"volume_molar": 9.296179362141325,
"formula_full": "Mn6 P6 O24",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
"energy": -291.07132993,
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"spacegroup": 146
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{
"id": "mp-1229238",
"created_at": "2022-09-04T14:42:39.971560Z",
"structure_string": "Ba10 Gd4 Y1 Cu15 O35\n1.0\n0.000000 3.928243 0.000000\n0.000000 0.000000 11.846181\n19.240814 0.000000 0.000000\nBa Gd Y Cu O\n10 4 1 15 35\ndirect\n0.500000 0.180120 0.100038 Ba\n0.500000 0.180140 0.299941 Ba\n0.500000 0.180140 0.500059 Ba\n0.500000 0.180120 0.699962 Ba\n0.500000 0.180466 0.900000 Ba\n0.500000 0.819880 0.100038 Ba\n0.500000 0.819860 0.299941 Ba\n0.500000 0.819860 0.500059 Ba\n0.500000 0.819880 0.699962 Ba\n0.500000 0.819534 0.900000 Ba\n0.500000 0.500000 0.099771 Gd\n0.500000 0.500000 0.299941 Gd\n0.500000 0.500000 0.500059 Gd\n0.500000 0.500000 0.700229 Gd\n0.500000 0.500000 0.900000 Y\n-0.000000 0.351429 0.999586 Cu\n-0.000000 0.350797 0.199943 Cu\n0.000000 0.350761 0.400000 Cu\n0.000000 0.350797 0.600057 Cu\n-0.000000 0.351429 0.800414 Cu\n0.000000 0.648571 0.999586 Cu\n0.000000 0.649203 0.199943 Cu\n0.000000 0.649239 0.400000 Cu\n0.000000 0.649203 0.600057 Cu\n-0.000000 0.648571 0.800414 Cu\n-0.000000 -0.000000 -0.000021 Cu\n0.000000 -0.000000 0.199978 Cu\n0.000000 -0.000000 0.400000 Cu\n-0.000000 -0.000000 0.600022 Cu\n0.000000 -0.000000 0.800021 Cu\n0.000000 0.158481 -0.000093 O\n0.000000 0.158245 0.199980 O\n-0.000000 0.158297 0.400000 O\n0.000000 0.158245 0.600020 O\n0.000000 0.158481 0.800093 O\n0.000000 0.841519 -0.000093 O\n-0.000000 0.841755 0.199980 O\n-0.000000 0.841703 0.400000 O\n-0.000000 0.841755 0.600020 O\n0.000000 0.841519 0.800093 O\n0.500000 0.377414 0.998836 O\n0.500000 0.376140 0.199893 O\n0.500000 0.376127 0.400000 O\n0.500000 0.376140 0.600107 O\n0.500000 0.377414 0.801164 O\n0.500000 0.622586 0.998836 O\n0.500000 0.623860 0.199893 O\n0.500000 0.623873 0.400000 O\n0.500000 0.623860 0.600107 O\n0.500000 0.622586 0.801164 O\n0.500000 -0.000000 0.000005 O\n0.500000 -0.000000 0.199930 O\n0.500000 -0.000000 0.400000 O\n0.500000 -0.000000 0.600070 O\n0.500000 -0.000000 0.799995 O\n0.000000 0.376797 0.099700 O\n0.000000 0.376893 0.299991 O\n-0.000000 0.376893 0.500009 O\n-0.000000 0.376797 0.700300 O\n-0.000000 0.379843 0.900000 O\n0.000000 0.623203 0.099700 O\n0.000000 0.623107 0.299991 O\n-0.000000 0.623107 0.500009 O\n0.000000 0.623203 0.700300 O\n-0.000000 0.620157 0.900000 O\n",
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],
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"formula_full": "Ba10 Gd4 Y1 Cu15 O35",
"formula_reduced": "Ba10Gd4Y(Cu3O7)5",
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"energy": -457.73825119,
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"spacegroup": 47
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{
"id": "mp-1216719",
"created_at": "2022-09-04T14:42:39.218911Z",
"structure_string": "U2 Te1 Se1\n1.0\n6.738166 -2.145277 0.000000\n6.738166 2.145277 0.000000\n6.055159 0.000000 3.652416\nU Te Se\n2 1 1\ndirect\n0.260024 0.260024 0.260024 U\n0.739976 0.739976 0.739976 U\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Se\n",
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{
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"structure_string": "Zn2 O4 F4\n1.0\n1.496138 6.392373 0.000000\n-1.496138 6.392373 0.000000\n0.000000 6.207120 7.064072\nZn O F\n2 4 4\ndirect\n0.130457 0.869543 0.250000 Zn\n0.869543 0.130457 0.750000 Zn\n0.981625 0.739689 0.533009 O\n0.260311 0.018375 0.966991 O\n0.018375 0.260311 0.466991 O\n0.739689 0.981625 0.033009 O\n0.524804 0.265262 0.250148 F\n0.734738 0.475196 0.249852 F\n0.475196 0.734738 0.749852 F\n0.265262 0.524804 0.750148 F\n",
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"formula_full": "Zn2 O4 F4",
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{
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"created_at": "2022-09-04T14:42:38.535581Z",
"structure_string": "La2 Mg1 Sb1 O6\n1.0\n4.974259 -2.920639 0.000000\n4.974259 2.920639 0.000000\n3.259404 0.000000 4.759167\nLa Mg Sb O\n2 1 1 6\ndirect\n0.750628 0.750628 0.750628 La\n0.249372 0.249372 0.249372 La\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sb\n0.749226 0.345647 0.158497 O\n0.158497 0.749226 0.345647 O\n0.345647 0.158497 0.749226 O\n0.250774 0.654353 0.841503 O\n0.654353 0.841503 0.250774 O\n0.841503 0.250774 0.654353 O\n",
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"formula_full": "La2 Mg1 Sb1 O6",
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"energy": -75.44756084,
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{
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"structure_string": "Cd3 Bi1\n1.0\n-2.377830 2.377830 4.565530\n2.377830 -2.377830 4.565530\n2.377830 2.377830 -4.565530\nCd Bi\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 Bi\n",
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{
"id": "mp-1043132",
"created_at": "2022-09-04T14:42:40.718862Z",
"structure_string": "Zn1 Cu3 Ni4 O12\n1.0\n-3.621301 3.621301 3.621301\n3.621301 -3.621301 3.621301\n3.621301 3.621301 -3.621301\nZn Cu Ni O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.307626 0.830612 0.138238 O\n0.692374 0.169388 0.861762 O\n0.692374 0.830612 0.522986 O\n0.861762 0.692374 0.169388 O\n0.830612 0.138238 0.307626 O\n0.169388 0.477014 0.307626 O\n0.477014 0.307626 0.169388 O\n0.169388 0.861762 0.692374 O\n0.307626 0.169388 0.477014 O\n0.138238 0.307626 0.830612 O\n0.830612 0.522986 0.692374 O\n0.522986 0.692374 0.830612 O\n",
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{
"id": "mp-1190224",
"created_at": "2022-09-04T14:42:40.011637Z",
"structure_string": "Zn2 Cu4 Sn2 S8\n1.0\n6.374742 0.000000 0.000000\n0.000000 6.688309 0.000000\n0.000000 0.000000 7.727605\nZn Cu Sn S\n2 4 2 8\ndirect\n0.500744 0.840383 0.500000 Zn\n0.000744 0.159617 0.000000 Zn\n0.497717 0.330148 0.752384 Cu\n0.497717 0.330148 0.247616 Cu\n0.997717 0.669852 0.747616 Cu\n0.997717 0.669852 0.252384 Cu\n0.000688 0.169652 0.500000 Sn\n0.500688 0.830348 0.000000 Sn\n0.134098 0.345042 0.759404 S\n0.134098 0.345042 0.240596 S\n0.634098 0.654958 0.740596 S\n0.634098 0.654958 0.259404 S\n0.611718 0.177487 0.500000 S\n0.111718 0.822513 0.000000 S\n0.128321 0.821128 0.500000 S\n0.628321 0.178872 0.000000 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"Sn",
"S"
],
"chemical_system": "Cu-S-Sn-Zn",
"density": 4.429813663380956,
"density_atomic": 0.04856195094678896,
"volume": 329.4760545665013,
"volume_molar": 12.4009448603057,
"formula_full": "Zn2 Cu4 Sn2 S8",
"formula_reduced": "ZnCu2SnS4",
"formula_anonymous": "ABC2D4",
"energy": -71.19971948,
"energy_per_atom": -4.4499824675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.17571948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007397,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.507000Z",
"spacegroup": 31
},
{
"id": "mp-1021972",
"created_at": "2022-09-04T14:42:42.454224Z",
"structure_string": "Mg12 Ni2 Bi2\n1.0\n4.908880 0.000000 0.000000\n0.000000 6.234206 0.000000\n0.000000 0.000000 11.258175\nMg Ni Bi\n12 2 2\ndirect\n0.000000 0.238203 0.070441 Mg\n0.000000 0.761797 0.070441 Mg\n0.000000 0.000000 0.329313 Mg\n0.500000 0.735665 0.408751 Mg\n0.500000 0.264335 0.408751 Mg\n0.500000 0.000000 0.168431 Mg\n0.000000 0.738203 0.570441 Mg\n0.000000 0.261797 0.570441 Mg\n0.000000 0.500000 0.829313 Mg\n0.500000 0.235665 0.908751 Mg\n0.500000 0.764335 0.908751 Mg\n0.500000 0.500000 0.668431 Mg\n0.000000 0.500000 0.374141 Ni\n0.000000 0.000000 0.874141 Ni\n0.500000 0.500000 0.169732 Bi\n0.500000 0.000000 0.669732 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"Bi"
],
"chemical_system": "Bi-Mg-Ni",
"density": 3.985905871344565,
"density_atomic": 0.04643959493797655,
"volume": 344.53358220219536,
"volume_molar": 12.96768580355407,
"formula_full": "Mg12 Ni2 Bi2",
"formula_reduced": "Mg6NiBi",
"formula_anonymous": "ABC6",
"energy": -38.45814019,
"energy_per_atom": -2.403633761875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.45814019,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.742000Z",
"spacegroup": 38
}
]
}