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{
"id": "mp-1043501",
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"structure_string": "Fe2 Ge4 O12\n1.0\n4.497425 5.022871 0.000000\n-4.497425 5.022871 0.000000\n0.000000 1.702984 5.294466\nFe Ge O\n2 4 12\ndirect\n0.097084 0.902916 0.750000 Fe\n0.902916 0.097084 0.250000 Fe\n0.204469 0.384694 0.775098 Ge\n0.615306 0.795531 0.724902 Ge\n0.795531 0.615306 0.224902 Ge\n0.384694 0.204469 0.275098 Ge\n0.386110 0.342315 0.507070 O\n0.657685 0.613890 0.992930 O\n0.613890 0.657685 0.492930 O\n0.342315 0.386110 0.007070 O\n0.630875 0.086438 0.207078 O\n0.913562 0.369125 0.292922 O\n0.369125 0.913562 0.792922 O\n0.086438 0.630875 0.707078 O\n0.035185 0.178828 0.881331 O\n0.821172 0.964815 0.618669 O\n0.964815 0.821172 0.118669 O\n0.178828 0.035185 0.381331 O\n",
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{
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{
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{
"id": "mp-1194507",
"created_at": "2022-09-04T14:42:17.993193Z",
"structure_string": "Mn6 Ni16 Ge7\n1.0\n0.000000 5.607851 5.607851\n5.607851 0.000000 5.607851\n5.607851 5.607851 0.000000\nMn Ni Ge\n6 16 7\ndirect\n0.646980 0.646980 0.353020 Mn\n0.353020 0.646980 0.353020 Mn\n0.646980 0.353020 0.353020 Mn\n0.353020 0.353020 0.646980 Mn\n0.646980 0.353020 0.646980 Mn\n0.353020 0.646980 0.646980 Mn\n0.881893 0.881893 0.354322 Ni\n0.881893 0.354322 0.881893 Ni\n0.354322 0.881893 0.881893 Ni\n0.881893 0.881893 0.881893 Ni\n0.118107 0.118107 0.645678 Ni\n0.118107 0.645678 0.118107 Ni\n0.645678 0.118107 0.118107 Ni\n0.118107 0.118107 0.118107 Ni\n0.664549 0.664549 0.006354 Ni\n0.664549 0.006354 0.664549 Ni\n0.006354 0.664549 0.664549 Ni\n0.664549 0.664549 0.664549 Ni\n0.335451 0.335451 0.993646 Ni\n0.335451 0.993646 0.335451 Ni\n0.993646 0.335451 0.335451 Ni\n0.335451 0.335451 0.335451 Ni\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.000000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.000000 Ge\n0.500000 0.000000 0.000000 Ge\n",
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"formula_full": "Mn6 Ni16 Ge7",
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{
"id": "mp-757331",
"created_at": "2022-09-04T14:42:18.060233Z",
"structure_string": "Gd6 Y10 O24\n1.0\n9.312817 0.000000 0.000000\n-3.102937 8.787477 0.000000\n-3.099986 -4.390657 7.612927\nGd Y O\n6 10 24\ndirect\n0.468069 0.250259 0.718858 Gd\n0.533042 0.749871 0.282760 Gd\n0.031586 0.749209 0.781309 Gd\n0.750906 0.218293 0.467343 Gd\n0.249326 0.282476 0.032101 Gd\n0.281203 0.032169 0.249984 Gd\n0.500783 0.999133 0.999275 Y\n0.716661 0.966513 0.750621 Y\n0.749412 0.717397 0.967307 Y\n0.249839 0.781629 0.532904 Y\n0.966308 0.250330 0.216430 Y\n0.498950 0.500969 0.500850 Y\n0.999967 0.999643 0.499064 Y\n0.217009 0.467025 0.749106 Y\n0.999755 0.499961 0.000595 Y\n0.784256 0.533640 0.250120 Y\n0.731339 0.459771 0.970686 O\n0.510627 0.039788 0.771741 O\n0.262570 0.030965 0.988393 O\n0.457427 0.728201 0.490937 O\n0.235984 0.227997 0.767663 O\n0.043187 0.531978 0.271004 O\n0.768046 0.738789 0.728341 O\n0.989195 0.760662 0.529356 O\n0.468864 0.512958 0.740688 O\n0.728451 0.270532 0.235653 O\n0.965203 0.229454 0.957837 O\n0.227620 0.986919 0.458605 O\n0.272787 0.728538 0.759996 O\n0.773815 0.010541 0.544485 O\n0.533974 0.489554 0.263326 O\n0.028681 0.768679 0.041546 O\n0.012229 0.239271 0.467578 O\n0.228931 0.263220 0.273120 O\n0.763395 0.772307 0.229592 O\n0.959890 0.468213 0.731690 O\n0.542135 0.274307 0.511298 O\n0.739753 0.968358 0.011413 O\n0.268930 0.541968 0.029595 O\n0.489896 0.958513 0.226831 O\n",
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"elements": [
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"formula_full": "Gd6 Y10 O24",
"formula_reduced": "Gd3Y5O12",
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{
"id": "mp-1237566",
"created_at": "2022-09-04T14:42:18.210825Z",
"structure_string": "Rb3 Cr1 F6\n1.0\n7.029988 0.000000 0.000000\n-1.831502 6.805414 0.000000\n-1.403922 -1.821713 6.717628\nRb Cr F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Cr\n0.961506 0.206015 0.206425 F\n0.038494 0.793985 0.793575 F\n0.196785 0.935770 0.195318 F\n0.803215 0.064230 0.804682 F\n0.213727 0.202285 0.942250 F\n0.786273 0.797715 0.057750 F\n",
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"volume": 321.38461606020815,
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"formula_full": "Rb3 Cr1 F6",
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"energy": -54.27645632,
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{
"id": "mp-1022813",
"created_at": "2022-09-04T14:42:18.258302Z",
"structure_string": "Li2 Y2 Mg12\n1.0\n5.133955 0.000000 0.000000\n0.000000 6.582845 0.000000\n0.000000 0.000000 11.427559\nLi Y Mg\n2 2 12\ndirect\n0.500000 0.500000 0.163023 Li\n0.500000 0.000000 0.663023 Li\n0.500000 0.000000 0.166090 Y\n0.500000 0.500000 0.666090 Y\n0.500000 0.242322 0.419852 Mg\n0.500000 0.757678 0.419852 Mg\n0.000000 0.742125 0.081793 Mg\n0.000000 0.257875 0.081793 Mg\n0.000000 0.000000 0.336047 Mg\n0.000000 0.500000 0.331546 Mg\n0.500000 0.742322 0.919852 Mg\n0.500000 0.257678 0.919852 Mg\n0.000000 0.242125 0.581793 Mg\n0.000000 0.757875 0.581793 Mg\n0.000000 0.500000 0.836047 Mg\n0.000000 0.000000 0.831546 Mg\n",
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{
"id": "mp-1174093",
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"structure_string": "Li4 Mn1 Co3 O8\n1.0\n2.934627 0.000000 0.000000\n0.147398 5.053450 0.000000\n1.175114 0.743612 9.671182\nLi Mn Co O\n4 1 3 8\ndirect\n0.876747 0.124203 0.748275 Li\n0.634530 0.374968 0.245144 Li\n0.365470 0.625032 0.754856 Li\n0.123253 0.875797 0.251725 Li\n0.000000 0.500000 0.500000 Mn\n0.750493 0.750565 0.001396 Co\n0.500000 0.000000 0.500000 Co\n0.249507 0.249435 0.998604 Co\n0.315690 0.934567 0.884060 O\n0.035646 0.176574 0.393441 O\n0.813184 0.437578 0.882975 O\n0.591372 0.696676 0.385963 O\n0.408628 0.303324 0.614037 O\n0.186816 0.562422 0.117025 O\n0.964354 0.823426 0.606559 O\n0.684310 0.065433 0.115940 O\n",
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{
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"structure_string": "Na4 Yb4 Si4 O16\n1.0\n5.241325 0.000000 0.000000\n0.000000 6.528370 0.000000\n0.000000 0.000000 11.387993\nNa Yb Si O\n4 4 4 16\ndirect\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.498238 0.750000 0.221396 Yb\n0.001762 0.750000 0.721396 Yb\n0.501762 0.250000 0.778604 Yb\n0.998238 0.250000 0.278604 Yb\n0.939568 0.750000 0.397196 Si\n0.560432 0.750000 0.897196 Si\n0.060432 0.250000 0.602804 Si\n0.439568 0.250000 0.102804 Si\n0.802617 0.552522 0.331490 O\n0.697383 0.947478 0.831490 O\n0.197383 0.052522 0.668510 O\n0.302617 0.447478 0.168510 O\n0.197383 0.447478 0.668510 O\n0.302617 0.052522 0.168510 O\n0.802617 0.947478 0.331490 O\n0.697383 0.552522 0.831490 O\n0.668348 0.750000 0.033143 O\n0.831652 0.750000 0.533143 O\n0.331652 0.250000 0.966857 O\n0.168348 0.250000 0.466857 O\n0.249060 0.750000 0.389133 O\n0.250940 0.750000 0.889133 O\n0.750940 0.250000 0.610867 O\n0.749060 0.250000 0.110867 O\n",
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{
"id": "mp-1183965",
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"structure_string": "Cs1 Eu1\n1.0\n2.232210 -3.866301 0.000000\n2.232210 3.866301 0.000000\n0.000000 0.000000 8.008631\nCs Eu\n1 1\ndirect\n0.333333 0.666667 0.500000 Cs\n0.000000 0.000000 0.000000 Eu\n",
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{
"id": "mp-763519",
"created_at": "2022-09-04T14:42:18.389586Z",
"structure_string": "Li4 Mn3 Nb2 Co3 O16\n1.0\n-5.871621 0.000000 0.000000\n2.917908 5.203209 0.000000\n-0.038080 -0.234640 -9.703877\nLi Mn Nb Co O\n4 3 2 3 16\ndirect\n0.339721 0.684206 0.100002 Li\n0.004470 0.009163 0.007168 Li\n0.995069 0.984039 0.510069 Li\n0.661217 0.325946 0.597199 Li\n0.174500 0.345971 0.784636 Mn\n0.336436 0.166742 0.283412 Mn\n0.830786 0.166195 0.284002 Mn\n0.331143 0.662695 0.508757 Nb\n0.687922 0.371757 0.006279 Nb\n0.175868 0.837454 0.786453 Co\n0.661594 0.839592 0.784738 Co\n0.826968 0.653134 0.285252 Co\n0.136020 0.789733 0.407636 O\n0.465087 0.955348 0.647431 O\n0.323407 0.668730 0.886426 O\n0.014633 0.007438 0.699658 O\n0.992293 0.982297 0.196133 O\n0.654634 0.792770 0.409890 O\n0.028903 0.489844 0.661942 O\n0.460721 0.492845 0.660669 O\n0.852157 0.683681 0.903365 O\n0.153018 0.307265 0.404979 O\n0.538106 0.508446 0.156055 O\n0.969531 0.506233 0.156765 O\n0.666907 0.335038 0.384586 O\n0.339822 0.193917 0.908800 O\n0.523678 0.045614 0.160213 O\n0.855091 0.193910 0.909648 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-Nb-O",
"density": 4.543517802880966,
"density_atomic": 0.09444597675812827,
"volume": 296.465778226919,
"volume_molar": 6.37628088216232,
"formula_full": "Li4 Mn3 Nb2 Co3 O16",
"formula_reduced": "Li4Mn3Nb2Co3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -216.31911304,
"energy_per_atom": -7.725682608571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.40911304,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9980622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.023000Z",
"spacegroup": 1
},
{
"id": "mp-1047149",
"created_at": "2022-09-04T14:42:18.011857Z",
"structure_string": "Mg4 V2 W2 O12\n1.0\n-5.205105 0.011758 -0.045074\n-2.596653 -2.946883 3.923124\n0.097943 5.218761 7.373996\nMg V W O\n4 2 2 12\ndirect\n0.675724 0.642736 0.885343 Mg\n0.175771 0.642691 0.385341 Mg\n0.934848 0.141116 0.633180 Mg\n0.434957 0.141172 0.133165 Mg\n0.738832 0.517737 0.238849 V\n0.238802 0.517770 0.738814 V\n0.986941 0.023678 0.987723 W\n0.486862 0.023699 0.487704 W\n0.488344 0.296419 0.593291 O\n0.988540 0.296410 0.093212 O\n0.960474 0.810662 0.855958 O\n0.460677 0.810749 0.355848 O\n0.397438 0.809645 0.680234 O\n0.897482 0.809443 0.180160 O\n0.430476 0.806403 0.044489 O\n0.930361 0.806324 0.544531 O\n0.044403 0.307758 0.431838 O\n0.544386 0.307749 0.931831 O\n0.012591 0.308501 0.793308 O\n0.512566 0.308527 0.293275 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"V",
"W",
"O"
],
"chemical_system": "Mg-O-V-W",
"density": 5.71406438360371,
"density_atomic": 0.09070110048753754,
"volume": 220.50449104250976,
"volume_molar": 6.639545416350765,
"formula_full": "Mg4 V2 W2 O12",
"formula_reduced": "Mg2VWO6",
"formula_anonymous": "ABC2D6",
"energy": -162.18608586000002,
"energy_per_atom": -8.109304293000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.66608586,
"band_gap": 1.7249999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.000221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.533000Z",
"spacegroup": 1
}
]
}