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{
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{
"id": "mp-767687",
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"structure_string": "Li8 Si4 Ni2 O14\n1.0\n2.730391 6.646718 0.000000\n-2.730391 6.646718 0.000000\n0.000000 0.772913 7.982631\nLi Si Ni O\n8 4 2 14\ndirect\n0.417732 0.734121 0.124475 Li\n0.734121 0.417732 0.624475 Li\n0.535264 0.881067 0.404014 Li\n0.881067 0.535264 0.904014 Li\n0.425319 0.130493 0.052666 Li\n0.130493 0.425319 0.552666 Li\n0.815549 0.191324 0.977793 Li\n0.191324 0.815549 0.477793 Li\n0.966979 0.306339 0.259342 Si\n0.306339 0.966979 0.759342 Si\n0.593355 0.256151 0.332261 Si\n0.256151 0.593355 0.832261 Si\n0.014898 0.692529 0.203128 Ni\n0.692529 0.014898 0.703128 Ni\n0.839756 0.215958 0.397988 O\n0.215958 0.839756 0.897988 O\n0.791766 0.427693 0.093971 O\n0.427693 0.791766 0.593971 O\n0.280078 0.044634 0.226620 O\n0.044634 0.280078 0.726620 O\n0.917092 0.535673 0.353003 O\n0.535673 0.917092 0.853003 O\n0.525600 0.142354 0.485045 O\n0.142354 0.525600 0.985045 O\n0.700565 0.080707 0.165174 O\n0.080707 0.700565 0.665174 O\n0.333135 0.572900 0.294839 O\n0.572900 0.333135 0.794839 O\n",
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"formula_full": "Li8 Si4 Ni2 O14",
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{
"id": "mp-546973",
"created_at": "2022-09-04T14:44:02.535747Z",
"structure_string": "Sr1 Sn1 O3\n1.0\n4.114859 0.000000 0.000000\n0.000000 4.114859 0.000000\n0.000000 0.000000 4.114859\nSr Sn O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"formula_full": "Sr1 Sn1 O3",
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"formula_anonymous": "ABC3",
"energy": -33.493931950000004,
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"updated_at": "2021-11-28T01:36:21.370000Z",
"spacegroup": 221
},
{
"id": "mp-1176281",
"created_at": "2022-09-04T14:44:02.542124Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.477571 10.728778 0.000000\n-1.477571 10.728778 0.000000\n0.000000 4.108584 9.214927\nLi Mn Co O\n9 2 5 16\ndirect\n0.138832 0.138832 0.052071 Li\n0.869092 0.869092 0.933250 Li\n0.630660 0.630660 0.810585 Li\n0.626446 0.626446 0.307806 Li\n0.371343 0.371343 0.186121 Li\n0.129318 0.129318 0.565469 Li\n0.872734 0.872734 0.444516 Li\n0.365322 0.365322 0.698273 Li\n0.750496 0.750496 0.874752 Li\n0.000853 0.000853 0.999766 Mn\n0.750468 0.750468 0.374951 Mn\n0.502391 0.502391 0.739899 Co\n0.247751 0.247751 0.646426 Co\n0.999069 0.999069 0.501807 Co\n0.499068 0.499068 0.258701 Co\n0.252740 0.252740 0.104856 Co\n0.552692 0.552692 0.034390 O\n0.312304 0.312304 0.917592 O\n0.055484 0.055484 0.794123 O\n0.056827 0.056827 0.291357 O\n0.805787 0.805787 0.168894 O\n0.558976 0.558976 0.539105 O\n0.304270 0.304270 0.403594 O\n0.808746 0.808746 0.650004 O\n0.690974 0.690974 0.100857 O\n0.448461 0.448461 0.965792 O\n0.188474 0.188474 0.833610 O\n0.196841 0.196841 0.346314 O\n0.945181 0.945181 0.204579 O\n0.695377 0.695377 0.581065 O\n0.441449 0.441449 0.458600 O\n0.943720 0.943720 0.710880 O\n",
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],
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"volume": 292.15983625116553,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"spacegroup": 8
},
{
"id": "mp-690572",
"created_at": "2022-09-04T14:44:02.549794Z",
"structure_string": "Li5 Ni6 O12\n1.0\n5.817132 0.000000 0.000000\n2.653529 5.838437 0.000000\n1.475628 1.606450 6.031202\nLi Ni O\n5 6 12\ndirect\n0.743049 0.506737 0.995399 Li\n0.578484 0.156399 0.341236 Li\n0.092643 0.158329 0.341003 Li\n0.921003 0.830175 0.666791 Li\n0.253068 0.511603 0.990824 Li\n0.002331 0.999095 0.996670 Ni\n0.332799 0.666912 0.338330 Ni\n0.663241 0.338898 0.668641 Ni\n0.167798 0.328668 0.665834 Ni\n0.499089 0.999214 0.995501 Ni\n0.833274 0.668864 0.334449 Ni\n0.028139 0.103631 0.680358 O\n0.880900 0.763441 0.008355 O\n0.377643 0.754108 0.028960 O\n0.463580 0.908866 0.306474 O\n0.210361 0.420690 0.354069 O\n0.711775 0.430573 0.355221 O\n0.288489 0.563231 0.651924 O\n0.832313 0.555692 0.655929 O\n0.512751 0.109555 0.680075 O\n0.617820 0.245091 0.979330 O\n0.119106 0.240771 0.979761 O\n0.953677 0.906122 0.318200 O\n",
"nsites": 23,
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"elements": [
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],
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"density": 4.692582275835331,
"density_atomic": 0.11228414714738935,
"volume": 204.83746445354515,
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"formula_full": "Li5 Ni6 O12",
"formula_reduced": "Li5(NiO2)6",
"formula_anonymous": "A5B6C12",
"energy": -135.70230597,
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"updated_at": "2021-11-28T01:36:25.262000Z",
"spacegroup": 1
},
{
"id": "mp-771981",
"created_at": "2022-09-04T14:44:02.574258Z",
"structure_string": "Ba2 La4 Br16\n1.0\n7.948571 0.000000 0.000000\n0.000000 7.958789 0.000000\n0.000000 6.250053 14.635880\nBa La Br\n2 4 16\ndirect\n0.140126 0.500000 0.250000 Ba\n0.859874 0.500000 0.750000 Ba\n0.751561 0.834734 0.995885 La\n0.751561 0.165266 0.504115 La\n0.248439 0.834734 0.495885 La\n0.248439 0.165266 0.004115 La\n0.336398 0.264966 0.149103 Br\n0.841613 0.470199 0.117125 Br\n0.415553 0.787119 0.087085 Br\n0.970122 0.934005 0.126315 Br\n0.970122 0.065995 0.373685 Br\n0.415553 0.212881 0.412915 Br\n0.841613 0.529801 0.382875 Br\n0.336398 0.735034 0.350897 Br\n0.663602 0.264966 0.649103 Br\n0.158387 0.470199 0.617125 Br\n0.584447 0.787119 0.587085 Br\n0.029878 0.934005 0.626315 Br\n0.029878 0.065995 0.873685 Br\n0.584447 0.212881 0.912915 Br\n0.158387 0.529801 0.882875 Br\n0.663602 0.735034 0.850897 Br\n",
"nsites": 22,
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"elements": [
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"density": 3.781962514063802,
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"volume": 925.8803964915033,
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"formula_full": "Ba2 La4 Br16",
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"energy": -103.12859964,
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"updated_at": "2021-11-28T01:36:21.924000Z",
"spacegroup": 13
},
{
"id": "mp-1097368",
"created_at": "2022-09-04T14:44:02.588106Z",
"structure_string": "Sc1 Ti1 Tc2\n1.0\n-4.620279 5.806544 8.086391\n4.620279 -5.806544 8.086391\n4.620279 5.806544 -8.086391\nSc Ti Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Ti\n0.000000 0.263280 0.263280 Tc\n0.000000 0.736720 0.736720 Tc\n",
"nsites": 4,
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],
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"volume": 867.7620460845892,
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"formula_full": "Sc1 Ti1 Tc2",
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"spacegroup": 71
},
{
"id": "mp-1214493",
"created_at": "2022-09-04T14:44:02.613167Z",
"structure_string": "Ba2 C4 O10\n1.0\n4.084490 5.268496 0.000000\n-4.084490 5.268496 0.000000\n0.000000 3.826497 5.839816\nBa C O\n2 4 10\ndirect\n0.721858 0.721858 0.179153 Ba\n0.278142 0.278142 0.820847 Ba\n0.462342 0.253598 0.262245 C\n0.537658 0.746402 0.737755 C\n0.746402 0.537658 0.737755 C\n0.253598 0.462342 0.262245 C\n0.572246 0.244567 0.371646 O\n0.427754 0.755433 0.628354 O\n0.755433 0.427754 0.628354 O\n0.244567 0.572246 0.371646 O\n0.478855 0.144387 0.148607 O\n0.521145 0.855613 0.851393 O\n0.855613 0.521145 0.851393 O\n0.144387 0.478855 0.148607 O\n0.977995 0.977995 0.177165 O\n0.022005 0.022005 0.822835 O\n",
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],
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{
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"formula_full": "Na8 Eu4 Si2 P8",
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{
"id": "mp-996941",
"created_at": "2022-09-04T14:44:06.138249Z",
"structure_string": "Cs2 Rb1 In1 Br6\n1.0\n0.000000 5.983036 5.983036\n5.983036 0.000000 5.983036\n5.983036 5.983036 0.000000\nCs Rb In Br\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n0.226307 0.773693 0.773693 Br\n0.226307 0.773693 0.226307 Br\n0.773693 0.226307 0.773693 Br\n0.773693 0.773693 0.226307 Br\n0.226307 0.226307 0.773693 Br\n0.773693 0.226307 0.226307 Br\n",
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"In",
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"formula_full": "Cs2 Rb1 In1 Br6",
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{
"id": "mp-697592",
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"structure_string": "Be4 P4 H12 O20\n1.0\n5.168512 0.000000 0.000000\n0.000000 8.705176 0.000000\n0.000000 0.000000 8.948354\nBe P H O\n4 4 12 20\ndirect\n0.515496 0.166538 0.899308 Be\n0.015496 0.333462 0.399308 Be\n0.515496 0.666538 0.600692 Be\n0.015496 0.833462 0.100692 Be\n0.981025 0.187321 0.083324 P\n0.481025 0.312679 0.583324 P\n0.981025 0.687321 0.416676 P\n0.481025 0.812679 0.916676 P\n0.234788 0.014767 0.723198 H\n0.011197 0.058488 0.615275 H\n0.671625 0.157773 0.421168 H\n0.171625 0.342227 0.921168 H\n0.511197 0.441512 0.115275 H\n0.734788 0.485233 0.223198 H\n0.234788 0.514767 0.776802 H\n0.011197 0.558488 0.884725 H\n0.671625 0.657773 0.078832 H\n0.171625 0.842227 0.578832 H\n0.511197 0.941512 0.384725 H\n0.734788 0.985233 0.276802 H\n0.087159 0.971400 0.669037 O\n0.002138 0.015174 0.103041 O\n0.745758 0.238429 0.993038 O\n0.228942 0.244806 0.984983 O\n0.490083 0.227997 0.731517 O\n0.990083 0.272003 0.231517 O\n0.728942 0.255194 0.484983 O\n0.245758 0.261571 0.493038 O\n0.502138 0.484826 0.603041 O\n0.587159 0.528600 0.169037 O\n0.087159 0.471400 0.830963 O\n0.002138 0.515174 0.396959 O\n0.745758 0.738429 0.506962 O\n0.228942 0.744806 0.515017 O\n0.490083 0.727997 0.768483 O\n0.990083 0.772003 0.268483 O\n0.728942 0.755194 0.015017 O\n0.245758 0.761571 0.006962 O\n0.502138 0.984826 0.896959 O\n0.587159 0.028600 0.330963 O\n",
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"is_magnetic": false,
"total_magnetization": 0.0011642,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.091000Z",
"spacegroup": 33
},
{
"id": "mp-1235826",
"created_at": "2022-09-04T14:44:02.542789Z",
"structure_string": "Li1 Sc2 Ag2 O4\n1.0\n3.170375 -0.004185 -0.072048\n-1.588813 2.751903 0.000000\n-0.278523 -0.160806 14.357763\nLi Sc Ag O\n1 2 2 4\ndirect\n0.540764 0.270382 0.370754 Li\n0.004735 0.002367 0.977344 Sc\n0.912341 0.956171 0.536021 Sc\n0.631819 0.315909 0.755190 Ag\n0.373098 0.686549 0.206172 Ag\n0.223834 0.611917 0.452409 O\n0.651491 0.325745 0.899437 O\n0.355760 0.677881 0.047094 O\n0.597825 0.298912 0.604536 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Li",
"Sc",
"Ag",
"O"
],
"chemical_system": "Ag-Li-O-Sc",
"density": 4.99885268779256,
"density_atomic": 0.07194467080270159,
"volume": 125.0961315075201,
"volume_molar": 8.370516805219523,
"formula_full": "Li1 Sc2 Ag2 O4",
"formula_reduced": "LiSc2(AgO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -62.35203745,
"energy_per_atom": -6.928004161111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.60403745000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.751000Z",
"spacegroup": 8
},
{
"id": "mp-1225529",
"created_at": "2022-09-04T14:44:01.233287Z",
"structure_string": "Fe8 Si2 O18\n1.0\n15.651276 0.000000 0.000000\n0.000000 5.296713 0.000000\n0.000000 2.534968 4.691744\nFe Si O\n8 2 18\ndirect\n0.256220 0.674589 0.996606 Fe\n0.256147 0.333127 0.668914 Fe\n0.254006 0.013390 0.316709 Fe\n0.756220 0.325411 0.003394 Fe\n0.756147 0.666873 0.331086 Fe\n0.754006 0.986610 0.683291 Fe\n0.452578 0.319702 0.333634 Fe\n0.952578 0.680298 0.666366 Fe\n0.445310 0.656400 0.676618 Si\n0.945310 0.343600 0.323382 Si\n0.483174 0.402630 0.971223 O\n0.475729 0.617552 0.406719 O\n0.475574 0.966419 0.635955 O\n0.983174 0.597370 0.028777 O\n0.975729 0.382448 0.593281 O\n0.975574 0.033581 0.364045 O\n0.325803 0.321408 0.331883 O\n0.336374 0.647851 0.686216 O\n0.825803 0.678592 0.668117 O\n0.836374 0.352149 0.313784 O\n0.198103 0.358530 0.989438 O\n0.202488 0.674499 0.340244 O\n0.201910 0.997536 0.645456 O\n0.698103 0.641470 0.010562 O\n0.702488 0.325501 0.659756 O\n0.701910 0.002464 0.354544 O\n0.315585 0.997118 0.011299 O\n0.815585 0.002882 0.988701 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 3.3766905791533515,
"density_atomic": 0.07198923069284764,
"volume": 388.94706514459097,
"volume_molar": 8.365335623177202,
"formula_full": "Fe8 Si2 O18",
"formula_reduced": "Fe4SiO9",
"formula_anonymous": "AB4C9",
"energy": -215.88682144,
"energy_per_atom": -7.710243622857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.47282144,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 36.0014612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.316000Z",
"spacegroup": 4
}
]
}