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{
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"results": [
{
"id": "mp-1022602",
"created_at": "2022-09-04T14:46:54.268517Z",
"structure_string": "Mg12 Nb2 Zn2\n1.0\n4.854312 0.000000 0.000000\n0.000000 6.226207 0.000000\n0.000000 0.000000 10.822765\nMg Nb Zn\n12 2 2\ndirect\n0.000000 0.740709 0.087725 Mg\n0.000000 0.259291 0.087725 Mg\n0.000000 0.000000 0.332233 Mg\n0.500000 0.256297 0.417951 Mg\n0.500000 0.743703 0.417951 Mg\n0.500000 0.000000 0.166713 Mg\n0.000000 0.240709 0.587725 Mg\n0.000000 0.759291 0.587725 Mg\n0.000000 0.500000 0.832233 Mg\n0.500000 0.756297 0.917951 Mg\n0.500000 0.243703 0.917951 Mg\n0.500000 0.500000 0.666713 Mg\n0.500000 0.500000 0.173030 Nb\n0.500000 0.000000 0.673030 Nb\n0.000000 0.500000 0.316672 Zn\n0.000000 0.000000 0.816672 Zn\n",
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{
"id": "mp-1233945",
"created_at": "2022-09-04T14:46:54.276459Z",
"structure_string": "Ca1 V4 Ge4 O16\n1.0\n4.930382 0.282911 -0.301736\n0.303801 5.456928 -0.121260\n0.848328 -0.244123 11.357335\nCa V Ge O\n1 4 4 16\ndirect\n0.470135 0.528783 0.384286 Ca\n0.859394 0.646167 0.595357 V\n0.529744 0.753383 0.049275 V\n0.501070 0.238762 0.927754 V\n0.036830 0.154409 0.439057 V\n0.053971 0.806139 0.832034 Ge\n0.378230 0.258145 0.677108 Ge\n0.618587 0.976146 0.280356 Ge\n0.959948 0.200850 0.128481 Ge\n0.320950 0.173166 0.322644 O\n0.077420 0.500572 0.479932 O\n0.287027 0.129481 0.060865 O\n0.257305 0.048491 0.572377 O\n0.437053 0.729074 0.218314 O\n0.246089 0.067415 0.815119 O\n0.125943 0.530316 0.716394 O\n0.270540 0.616696 0.942789 O\n0.742592 0.394908 0.036131 O\n0.821687 0.281247 0.277553 O\n0.840138 0.905391 0.148120 O\n0.620052 0.328023 0.793332 O\n0.779488 0.897022 0.417917 O\n0.750648 0.913099 0.930059 O\n0.606135 0.412695 0.572837 O\n0.799650 0.884621 0.704131 O\n",
"nsites": 25,
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"elements": [
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"O"
],
"chemical_system": "Ca-Ge-O-V",
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"density_atomic": 0.08174365531731985,
"volume": 305.83413358446916,
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"formula_full": "Ca1 V4 Ge4 O16",
"formula_reduced": "CaV4(GeO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -191.25789966,
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"updated_at": "2021-11-28T01:37:44.340000Z",
"spacegroup": 1
},
{
"id": "mp-1096694",
"created_at": "2022-09-04T14:46:54.279690Z",
"structure_string": "Sr2 Tl1 Hg1\n1.0\n-6.738291 6.865182 9.662687\n6.738291 -6.865182 9.662687\n6.738291 6.865182 -9.662687\nSr Tl Hg\n2 1 1\ndirect\n0.000000 0.260697 0.260697 Sr\n0.000000 0.739303 0.739303 Sr\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
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"elements": [
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"density_atomic": 0.0022371766124828097,
"volume": 1787.967913521506,
"volume_molar": 269.18486123975043,
"formula_full": "Sr2 Tl1 Hg1",
"formula_reduced": "Sr2TlHg",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "mp-642418",
"created_at": "2022-09-04T14:46:54.280166Z",
"structure_string": "Sr22 In6 Ga8\n1.0\n0.000000 8.729009 8.729009\n8.729009 0.000000 8.729009\n8.729009 8.729009 0.000000\nSr In Ga\n22 6 8\ndirect\n0.000000 0.664642 0.000000 Sr\n0.000000 0.664642 0.335358 Sr\n0.664642 0.000000 0.000000 Sr\n0.102024 0.632659 0.632659 Sr\n0.897976 0.367341 0.367341 Sr\n0.632659 0.632659 0.102024 Sr\n0.000000 0.335358 0.664642 Sr\n0.632659 0.632659 0.632659 Sr\n0.632659 0.102024 0.632659 Sr\n0.000000 0.000000 0.000000 Sr\n0.664642 0.000000 0.335358 Sr\n0.000000 0.000000 0.335358 Sr\n0.335358 0.664642 0.000000 Sr\n0.335358 0.000000 0.000000 Sr\n0.367341 0.367341 0.897976 Sr\n0.000000 0.335358 0.000000 Sr\n0.335358 0.000000 0.664642 Sr\n0.000000 0.000000 0.664642 Sr\n0.664642 0.335358 0.000000 Sr\n0.367341 0.897976 0.367341 Sr\n0.500000 0.500000 0.500000 Sr\n0.367341 0.367341 0.367341 Sr\n0.717209 0.717209 0.282791 In\n0.282791 0.717209 0.282791 In\n0.282791 0.717209 0.717209 In\n0.282791 0.282791 0.717209 In\n0.717209 0.282791 0.717209 In\n0.717209 0.282791 0.282791 In\n0.806184 0.806184 0.581447 Ga\n0.193816 0.193816 0.193816 Ga\n0.193816 0.418553 0.193816 Ga\n0.806184 0.581447 0.806184 Ga\n0.581447 0.806184 0.806184 Ga\n0.418553 0.193816 0.193816 Ga\n0.806184 0.806184 0.806184 Ga\n0.193816 0.193816 0.418553 Ga\n",
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"elements": [
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"density_atomic": 0.027063108661947378,
"volume": 1330.2241235360561,
"volume_molar": 22.252213650782668,
"formula_full": "Sr22 In6 Ga8",
"formula_reduced": "Sr11In3Ga4",
"formula_anonymous": "A3B4C11",
"energy": -90.70734773,
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"updated_at": "2021-11-28T01:37:39.106000Z",
"spacegroup": 225
},
{
"id": "mp-17260",
"created_at": "2022-09-04T14:46:54.302123Z",
"structure_string": "Zn12 Si4 Ni8\n1.0\n0.000000 5.353157 5.353157\n5.353157 0.000000 5.353157\n5.353157 5.353157 0.000000\nZn Si Ni\n12 4 8\ndirect\n0.812833 0.812833 0.187167 Zn\n0.187167 0.187167 0.812833 Zn\n0.812833 0.187167 0.812833 Zn\n0.187167 0.812833 0.187167 Zn\n0.187167 0.812833 0.812833 Zn\n0.812833 0.187167 0.187167 Zn\n0.437167 0.437167 0.062833 Zn\n0.062833 0.062833 0.437167 Zn\n0.437167 0.062833 0.437167 Zn\n0.062833 0.437167 0.062833 Zn\n0.062833 0.437167 0.437167 Zn\n0.437167 0.062833 0.062833 Zn\n0.125000 0.625000 0.625000 Si\n0.625000 0.125000 0.625000 Si\n0.625000 0.625000 0.125000 Si\n0.625000 0.625000 0.625000 Si\n0.756905 0.414365 0.414365 Ni\n0.414365 0.756905 0.414365 Ni\n0.414365 0.414365 0.756905 Ni\n0.414365 0.414365 0.414365 Ni\n0.493095 0.835635 0.835635 Ni\n0.835635 0.493095 0.835635 Ni\n0.835635 0.835635 0.493095 Ni\n0.835635 0.835635 0.835635 Ni\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ni-Si-Zn",
"density": 7.397640800816991,
"density_atomic": 0.07822603243817201,
"volume": 306.8032373873624,
"volume_molar": 7.698384504876629,
"formula_full": "Zn12 Si4 Ni8",
"formula_reduced": "Zn3SiNi2",
"formula_anonymous": "AB2C3",
"energy": -91.02376466,
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"updated_at": "2021-11-28T01:37:42.333000Z",
"spacegroup": 227
},
{
"id": "mp-1042707",
"created_at": "2022-09-04T14:46:54.261337Z",
"structure_string": "Mg4 V6 O16\n1.0\n2.953666 -5.115900 0.000000\n2.953666 5.115900 0.000000\n0.000000 0.000000 9.521687\nMg V O\n4 6 16\ndirect\n0.666667 0.333333 0.020590 Mg\n0.333333 0.666667 0.520590 Mg\n0.666667 0.333333 0.421494 Mg\n0.333333 0.666667 0.921494 Mg\n0.674876 0.837438 0.243762 V\n0.837438 0.162562 0.743762 V\n0.162562 0.325124 0.243762 V\n0.837438 0.674876 0.743762 V\n0.325124 0.162562 0.743762 V\n0.162562 0.837438 0.243762 V\n0.835238 0.164762 0.147722 O\n0.670476 0.835238 0.647722 O\n0.164762 0.329524 0.647722 O\n0.835238 0.670476 0.147722 O\n0.329524 0.164762 0.147722 O\n0.164762 0.835238 0.647722 O\n0.517960 0.482040 0.863725 O\n0.035919 0.517960 0.363725 O\n0.482040 0.964081 0.363725 O\n0.517960 0.035919 0.863725 O\n0.000000 0.000000 0.354174 O\n0.000000 0.000000 0.854174 O\n0.333333 0.666667 0.131618 O\n0.964081 0.482040 0.863725 O\n0.482040 0.517960 0.363725 O\n0.666667 0.333333 0.631618 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Mg-O-V",
"density": 3.8020210457814323,
"density_atomic": 0.09035371641815496,
"volume": 287.75794766064286,
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"formula_full": "Mg4 V6 O16",
"formula_reduced": "Mg2V3O8",
"formula_anonymous": "A2B3C8",
"energy": -209.41880901,
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"updated_at": "2021-11-28T01:37:45.812000Z",
"spacegroup": 186
},
{
"id": "mp-1222149",
"created_at": "2022-09-04T14:46:54.277009Z",
"structure_string": "Na3 H5 Se4 O16\n1.0\n5.987352 0.000000 0.000000\n-2.002630 7.141199 0.000000\n-0.415316 -2.549418 8.689121\nNa H Se O\n3 5 4 16\ndirect\n0.806808 0.632922 0.087386 Na\n0.196850 0.372204 0.924447 Na\n0.982759 0.991807 0.494274 Na\n0.413147 0.118722 0.146293 H\n0.585290 0.882391 0.856648 H\n0.852470 0.619820 0.618995 H\n0.156716 0.390390 0.382035 H\n0.488244 0.028946 0.513642 H\n0.670541 0.336626 0.679287 Se\n0.336283 0.678770 0.329207 Se\n0.797584 0.143808 0.157139 Se\n0.201064 0.855050 0.841276 Se\n0.881464 0.324516 0.078379 O\n0.113236 0.672252 0.917096 O\n0.981074 0.170553 0.309454 O\n0.018450 0.828965 0.687822 O\n0.537377 0.156101 0.236701 O\n0.463063 0.845497 0.764395 O\n0.431443 0.152696 0.572783 O\n0.557464 0.863252 0.438743 O\n0.738860 0.924192 0.032060 O\n0.257518 0.074122 0.966468 O\n0.579715 0.448978 0.834642 O\n0.424674 0.564470 0.172212 O\n0.736215 0.485578 0.558589 O\n0.267112 0.521617 0.445629 O\n0.884087 0.241040 0.698637 O\n0.107491 0.756715 0.302760 O\n",
"nsites": 28,
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],
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"volume": 371.51963538917795,
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"formula_full": "Na3 H5 Se4 O16",
"formula_reduced": "Na3H5(SeO4)4",
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"energy": -152.52403447,
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{
"id": "mp-1102075",
"created_at": "2022-09-04T14:46:54.426172Z",
"structure_string": "Tb2 H4 Cl2 O4\n1.0\n3.715607 0.000000 0.000000\n0.000000 6.182106 0.000000\n0.000000 2.305249 6.323524\nTb H Cl O\n2 4 2 4\ndirect\n0.250000 0.702349 0.121514 Tb\n0.750000 0.297651 0.878486 Tb\n0.750000 0.882395 0.775912 H\n0.250000 0.117605 0.224088 H\n0.750000 0.319317 0.302536 H\n0.250000 0.680683 0.697464 H\n0.750000 0.757571 0.432459 Cl\n0.250000 0.242429 0.567541 Cl\n0.750000 0.897965 0.915022 O\n0.250000 0.102035 0.084978 O\n0.750000 0.437202 0.161958 O\n0.250000 0.562798 0.838042 O\n",
"nsites": 12,
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"elements": [
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"Cl",
"O"
],
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"density": 5.2219961630677645,
"density_atomic": 0.0826144194147473,
"volume": 145.2530936489025,
"volume_molar": 7.289454798159608,
"formula_full": "Tb2 H4 Cl2 O4",
"formula_reduced": "TbH2ClO2",
"formula_anonymous": "ABC2D2",
"energy": -75.4322892,
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"spacegroup": 11
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{
"id": "mp-567948",
"created_at": "2022-09-04T14:46:54.459877Z",
"structure_string": "Rb2 Pd1 I2 Br4\n1.0\n-4.265491 4.265491 4.509545\n4.265491 -4.265491 4.509545\n4.265491 4.265491 -4.509545\nRb Pd I Br\n2 1 2 4\ndirect\n0.250000 0.750000 0.500000 Rb\n0.750000 0.250000 0.500000 Rb\n0.000000 0.000000 0.000000 Pd\n0.339796 0.339796 0.000000 I\n0.660204 0.660204 0.000000 I\n0.794287 0.205713 0.000000 Br\n0.794287 0.794287 0.588573 Br\n0.205713 0.794287 0.000000 Br\n0.205713 0.205713 0.411427 Br\n",
"nsites": 9,
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"elements": [
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],
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"volume": 328.1941051857839,
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"formula_full": "Rb2 Pd1 I2 Br4",
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{
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"created_at": "2022-09-04T14:46:54.473148Z",
"structure_string": "Fe14 C6\n1.0\n3.412892 -5.911302 0.000000\n3.412892 5.911302 0.000000\n0.000000 0.000000 4.494816\nFe C\n14 6\ndirect\n0.091304 0.545652 0.315820 Fe\n0.545652 0.454348 0.815820 Fe\n0.122406 0.877594 0.989684 Fe\n0.244811 0.122406 0.489684 Fe\n0.877594 0.755189 0.489684 Fe\n0.122406 0.244811 0.989684 Fe\n0.755189 0.877594 0.989684 Fe\n0.877594 0.122406 0.489684 Fe\n0.454348 0.908696 0.315820 Fe\n0.545652 0.091304 0.815820 Fe\n0.908696 0.454348 0.815820 Fe\n0.454348 0.545652 0.315820 Fe\n0.666667 0.333333 0.307889 Fe\n0.333333 0.666667 0.807889 Fe\n0.813441 0.186559 0.095867 C\n0.626882 0.813441 0.595867 C\n0.186559 0.373118 0.595867 C\n0.813441 0.626882 0.095867 C\n0.373118 0.186559 0.095867 C\n0.186559 0.813441 0.595867 C\n",
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"formula_full": "Fe14 C6",
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{
"id": "mp-1190843",
"created_at": "2022-09-04T14:46:54.478210Z",
"structure_string": "Np6 H18\n1.0\n3.173740 -5.497078 0.000000\n3.173740 5.497078 0.000000\n0.000000 0.000000 6.622441\nNp H\n6 18\ndirect\n0.663375 0.000000 0.750000 Np\n0.336625 0.336625 0.750000 Np\n0.000000 0.663375 0.750000 Np\n0.663375 0.663375 0.250000 Np\n0.000000 0.336625 0.250000 Np\n0.336625 0.000000 0.250000 Np\n0.000000 0.000000 0.750000 H\n0.000000 0.000000 0.250000 H\n0.666667 0.333333 0.835072 H\n0.666667 0.333333 0.335072 H\n0.333333 0.666667 0.164928 H\n0.333333 0.666667 0.664928 H\n0.325300 0.985196 0.906567 H\n0.659896 0.674700 0.906567 H\n0.014804 0.340104 0.906567 H\n0.325300 0.340104 0.406567 H\n0.014804 0.674700 0.406567 H\n0.659896 0.985196 0.406567 H\n0.674700 0.014804 0.093433 H\n0.340104 0.325300 0.093433 H\n0.985196 0.659896 0.093433 H\n0.674700 0.659896 0.593433 H\n0.985196 0.325300 0.593433 H\n0.340104 0.014804 0.593433 H\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Np",
"H"
],
"chemical_system": "H-Np",
"density": 10.349118334702956,
"density_atomic": 0.10386277057837973,
"volume": 231.07413625066425,
"volume_molar": 5.798170727070495,
"formula_full": "Np6 H18",
"formula_reduced": "NpH3",
"formula_anonymous": "AB3",
"energy": -146.98527744,
"energy_per_atom": -6.1243865600000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.76327744,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.7526442,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.827000Z",
"spacegroup": 165
},
{
"id": "mp-1095062",
"created_at": "2022-09-04T14:46:54.485182Z",
"structure_string": "Rb2 Pu1 Cl4 O2\n1.0\n0.185780 0.000000 5.786931\n-6.128186 3.793515 0.323574\n-6.128186 -3.793515 0.323574\nRb Pu Cl O\n2 1 4 2\ndirect\n0.780452 0.843113 0.843113 Rb\n0.219548 0.156887 0.156887 Rb\n0.500000 0.500000 0.500000 Pu\n0.717626 0.861783 0.356459 Cl\n0.717626 0.356459 0.861783 Cl\n0.282374 0.138217 0.643541 Cl\n0.282374 0.643541 0.138217 Cl\n0.712516 0.393390 0.393390 O\n0.287484 0.606610 0.606610 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Rb",
"Pu",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pu-Rb",
"density": 3.6273526030974175,
"density_atomic": 0.033392960318056504,
"volume": 269.51788383773356,
"volume_molar": 18.034162597868452,
"formula_full": "Rb2 Pu1 Cl4 O2",
"formula_reduced": "Rb2Pu(Cl2O)2",
"formula_anonymous": "AB2C2D4",
"energy": -55.72181758,
"energy_per_atom": -6.1913130644444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.89181758,
"band_gap": 0.3761,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000719,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.505000Z",
"spacegroup": 12
}
]
}