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{
"id": "mp-672227",
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{
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"structure_string": "Y2 Zr2 Sb2\n1.0\n-2.141288 2.141288 8.335116\n2.141288 -2.141288 8.335116\n2.141288 2.141288 -8.335116\nY Zr Sb\n2 2 2\ndirect\n0.323381 0.323381 0.000000 Y\n0.676619 0.676619 0.000000 Y\n0.000000 0.500000 0.500000 Zr\n0.500000 0.000000 0.500000 Zr\n0.133109 0.133109 0.000000 Sb\n0.866891 0.866891 0.000000 Sb\n",
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},
{
"id": "mp-1181766",
"created_at": "2022-09-04T14:47:12.770840Z",
"structure_string": "Fe8 O16\n1.0\n2.941738 0.000000 0.000000\n0.000000 10.164853 0.000000\n0.000000 0.051819 10.355669\nFe O\n8 16\ndirect\n0.000000 0.836151 0.658564 Fe\n0.000000 0.644771 0.175310 Fe\n0.500000 0.327804 0.137445 Fe\n0.500000 0.157099 0.656123 Fe\n0.000000 0.163849 0.341436 Fe\n0.000000 0.355229 0.824690 Fe\n0.500000 0.672196 0.862555 Fe\n0.500000 0.842901 0.343877 Fe\n0.000000 0.794351 0.857821 O\n0.000000 0.549178 0.848496 O\n0.000000 0.840585 0.223762 O\n0.000000 0.833766 0.464158 O\n0.500000 0.285736 0.334003 O\n0.500000 0.041432 0.335597 O\n0.500000 0.357133 0.704420 O\n0.500000 0.334497 0.945173 O\n0.000000 0.205649 0.142179 O\n0.000000 0.450822 0.151504 O\n0.000000 0.159415 0.776238 O\n0.000000 0.166234 0.535842 O\n0.500000 0.714264 0.665997 O\n0.500000 0.958568 0.664403 O\n0.500000 0.642867 0.295580 O\n0.500000 0.665503 0.054827 O\n",
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{
"id": "mp-1199411",
"created_at": "2022-09-04T14:47:11.353727Z",
"structure_string": "La18 Ga12 Ru12\n1.0\n-5.763649 0.000000 0.786052\n-0.067975 0.000000 -12.416427\n0.000000 -13.880878 0.000000\nLa Ga Ru\n18 12 12\ndirect\n0.729889 0.765648 0.093055 La\n0.270111 0.234352 0.593055 La\n0.270111 0.234352 0.906945 La\n0.729889 0.765648 0.406945 La\n0.680054 0.562780 0.593048 La\n0.319946 0.437220 0.093048 La\n0.319946 0.437220 0.406952 La\n0.680054 0.562780 0.906952 La\n0.458255 0.895679 0.594501 La\n0.541745 0.104321 0.094501 La\n0.541745 0.104321 0.405499 La\n0.458255 0.895679 0.905499 La\n0.975187 0.996493 0.750000 La\n0.024813 0.003507 0.250000 La\n0.826340 0.328066 0.750000 La\n0.173660 0.671934 0.250000 La\n0.170004 0.662169 0.750000 La\n0.829996 0.337831 0.250000 La\n0.830355 0.330783 0.501514 Ga\n0.169645 0.669217 0.001514 Ga\n0.169645 0.669217 0.498486 Ga\n0.830355 0.330783 0.998486 Ga\n0.712785 0.760019 0.750000 Ga\n0.287215 0.239981 0.250000 Ga\n0.522350 0.100707 0.750000 Ga\n0.477650 0.899293 0.250000 Ga\n0.341106 0.431090 0.750000 Ga\n0.658894 0.568910 0.250000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.942308 0.815311 0.591503 Ru\n0.057692 0.184689 0.091503 Ru\n0.057692 0.184689 0.408497 Ru\n0.942308 0.815311 0.908497 Ru\n0.859395 0.520126 0.090706 Ru\n0.140605 0.479874 0.590706 Ru\n0.140605 0.479874 0.909294 Ru\n0.859395 0.520126 0.409294 Ru\n0.758346 0.135898 0.587663 Ru\n0.241654 0.864102 0.087663 Ru\n0.241654 0.864102 0.412337 Ru\n0.758346 0.135898 0.912337 Ru\n",
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"density": 7.599894184656785,
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"volume": 994.1118222230585,
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"formula_full": "La18 Ga12 Ru12",
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"energy": -257.51898713,
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"spacegroup": 11
},
{
"id": "mp-1408395",
"created_at": "2022-09-04T14:47:10.842048Z",
"structure_string": "Ca2 Co3 O8\n1.0\n2.908259 5.493248 0.000000\n-2.908259 5.493248 0.000000\n0.000000 1.672315 4.650202\nCa Co O\n2 3 8\ndirect\n0.723709 0.723709 0.330843 Ca\n0.276291 0.276291 0.669157 Ca\n0.000000 0.000000 0.500000 Co\n0.744044 0.255956 0.000000 Co\n0.255956 0.744044 0.000000 Co\n0.396988 0.396988 0.962695 O\n0.603012 0.603012 0.037305 O\n0.903544 0.903544 0.903958 O\n0.096456 0.096456 0.096042 O\n0.317395 0.878522 0.612198 O\n0.878522 0.317395 0.612198 O\n0.121478 0.682605 0.387802 O\n0.682605 0.121478 0.387802 O\n",
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],
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"density": 4.302196134921445,
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"volume": 148.58128201598348,
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"formula_full": "Ca2 Co3 O8",
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{
"id": "mp-1185330",
"created_at": "2022-09-04T14:47:12.929817Z",
"structure_string": "Li1 Er2 Au1\n1.0\n0.000000 3.578349 3.578349\n3.578349 0.000000 3.578349\n3.578349 3.578349 0.000000\nLi Er Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Er\n0.250000 0.250000 0.250000 Er\n0.500000 0.500000 0.500000 Au\n",
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"density": 9.75655935682891,
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{
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"structure_string": "Mn8 O14 F2\n1.0\n8.951770 0.109851 0.000000\n0.061444 5.494241 0.000000\n0.000000 0.000000 4.967757\nMn O F\n8 14 2\ndirect\n0.004209 0.165135 0.259626 Mn\n0.000676 0.848277 0.736222 Mn\n0.245791 0.334865 0.759626 Mn\n0.249324 0.651723 0.236222 Mn\n0.509980 0.867481 0.756236 Mn\n0.499120 0.143778 0.249648 Mn\n0.750880 0.356222 0.749648 Mn\n0.740020 0.632519 0.256236 Mn\n0.109974 0.108159 0.923663 O\n0.115647 0.889196 0.411268 O\n0.140026 0.391841 0.423663 O\n0.134353 0.610804 0.911268 O\n0.367885 0.385328 0.076155 O\n0.386520 0.110298 0.579731 O\n0.388238 0.893050 0.074109 O\n0.620345 0.112214 0.925881 O\n0.618974 0.889265 0.424574 O\n0.629655 0.387786 0.425881 O\n0.631026 0.610735 0.924574 O\n0.863480 0.389702 0.079731 O\n0.861762 0.606950 0.574109 O\n0.882115 0.114672 0.576155 O\n0.373698 0.623171 0.582885 F\n0.876302 0.876829 0.082885 F\n",
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{
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{
"id": "mp-691129",
"created_at": "2022-09-04T14:47:18.643168Z",
"structure_string": "V5 N4 O1\n1.0\n-3.427632 3.427632 2.142846\n3.427632 -3.427632 2.142846\n3.427632 3.427632 -2.142846\nV N O\n5 4 1\ndirect\n0.693204 0.890483 0.583687 V\n0.890483 0.306796 0.197278 V\n0.109517 0.693204 0.802722 V\n0.306796 0.109517 0.416313 V\n0.500000 0.500000 0.000000 V\n0.201441 0.397544 0.598985 N\n0.397544 0.798559 0.196103 N\n0.602456 0.201441 0.803897 N\n0.798559 0.602456 0.401015 N\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "V5 N4 O1",
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{
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"structure_string": "Li4 Ti3 V2 Sn3 O16\n1.0\n3.069500 5.345179 0.000000\n-3.069500 5.345179 0.000000\n0.000000 0.094897 9.913251\nLi Ti V Sn O\n4 3 2 3 16\ndirect\n0.669684 0.669684 0.886198 Li\n0.991350 0.991350 0.995205 Li\n0.992003 0.992003 0.501407 Li\n0.335869 0.335869 0.393981 Li\n0.832454 0.832454 0.216767 Ti\n0.662962 0.167676 0.715281 Ti\n0.167676 0.662962 0.715281 Ti\n0.670571 0.670571 0.491822 V\n0.336983 0.336983 0.985197 V\n0.832973 0.338912 0.215613 Sn\n0.338912 0.832973 0.215613 Sn\n0.169086 0.169086 0.710326 Sn\n0.831460 0.315247 0.603131 O\n0.519423 0.519423 0.341680 O\n0.674810 0.674810 0.099391 O\n0.994368 0.994368 0.319394 O\n0.994214 0.994214 0.812500 O\n0.315247 0.831460 0.603131 O\n0.965344 0.527103 0.335833 O\n0.527103 0.965344 0.335833 O\n0.155797 0.155797 0.095816 O\n0.840860 0.840860 0.610686 O\n0.490561 0.037816 0.831580 O\n0.037816 0.490561 0.831580 O\n0.342388 0.342388 0.602951 O\n0.682429 0.149436 0.107312 O\n0.480989 0.480989 0.826807 O\n0.149436 0.682429 0.107312 O\n",
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{
"id": "mp-1044616",
"created_at": "2022-09-04T14:47:12.757491Z",
"structure_string": "Si2 Sb2 Mo13 O28\n1.0\n5.810769 0.113284 1.399870\n1.959287 8.717983 0.477006\n-0.028286 0.063709 12.632442\nSi Sb Mo O\n2 2 13 28\ndirect\n0.211914 0.313436 0.000130 Si\n0.790761 0.684343 0.000760 Si\n0.843672 0.998714 0.308311 Sb\n0.159585 0.000401 0.692741 Sb\n0.893609 0.622410 0.700971 Mo\n0.630818 0.351991 0.144169 Mo\n0.404583 0.377393 0.700208 Mo\n0.104231 0.376583 0.298901 Mo\n0.372799 0.645540 0.855753 Mo\n0.285673 0.999695 0.429953 Mo\n0.229202 0.646368 0.145257 Mo\n0.001206 0.998759 0.999404 Mo\n0.428310 0.999518 0.146331 Mo\n0.772360 0.352548 0.855847 Mo\n0.594420 0.622333 0.299795 Mo\n0.572957 0.998939 0.853585 Mo\n0.716189 0.999159 0.571013 Mo\n0.776150 0.387600 0.268678 O\n0.140085 0.379061 0.428738 O\n0.930434 0.348384 0.999157 O\n0.297423 0.120023 0.999717 O\n0.858041 0.618097 0.571159 O\n0.221716 0.611396 0.732946 O\n0.011597 0.100764 0.571057 O\n0.990311 0.898041 0.430288 O\n0.704505 0.877795 0.999656 O\n0.169274 0.882988 0.127276 O\n0.267968 0.376455 0.108527 O\n0.954608 0.609587 0.264865 O\n0.423172 0.897409 0.570592 O\n0.706619 0.115842 0.125068 O\n0.625465 0.620858 0.108299 O\n0.072642 0.650235 0.000957 O\n0.295900 0.882566 0.872720 O\n0.833221 0.115117 0.871408 O\n0.579295 0.101232 0.430345 O\n0.185194 0.132615 0.281475 O\n0.813495 0.866193 0.719012 O\n0.378014 0.377676 0.893370 O\n0.459479 0.131373 0.717366 O\n0.577568 0.377337 0.572169 O\n0.731935 0.620033 0.893496 O\n0.538729 0.866926 0.282983 O\n0.044892 0.388919 0.735463 O\n0.421005 0.621274 0.427593 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Si",
"Sb",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sb-Si",
"density": 5.196442196187674,
"density_atomic": 0.07059105122144856,
"volume": 637.4745696707671,
"volume_molar": 8.531025754395081,
"formula_full": "Si2 Sb2 Mo13 O28",
"formula_reduced": "Si2Sb2Mo13O28",
"formula_anonymous": "A2B2C13D28",
"energy": -375.6329824099999,
"energy_per_atom": -8.34739960911111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.77098241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9997926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.371000Z",
"spacegroup": 12
},
{
"id": "mp-849264",
"created_at": "2022-09-04T14:47:15.200690Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n6.161474 0.000000 0.000000\n2.791812 8.680679 0.000000\n1.649568 1.299244 9.464387\nLi Mn B O\n6 8 8 24\ndirect\n0.025716 0.870363 0.781875 Li\n0.298699 0.352430 0.537846 Li\n0.974284 0.129637 0.218125 Li\n0.701301 0.647570 0.462154 Li\n0.215950 0.631492 0.964609 Li\n0.784050 0.368508 0.035391 Li\n0.531130 0.435121 0.727392 Mn\n0.224799 0.043289 0.524818 Mn\n0.775201 0.956711 0.475182 Mn\n0.284480 0.954803 0.963577 Mn\n0.965723 0.542340 0.774926 Mn\n0.468870 0.564879 0.272608 Mn\n0.034277 0.457660 0.225074 Mn\n0.715520 0.045197 0.036423 Mn\n0.507075 0.776665 0.716537 B\n0.983365 0.210981 0.777147 B\n0.492925 0.223335 0.283463 B\n0.016635 0.789019 0.222853 B\n0.222344 0.711319 0.529350 B\n0.777656 0.288681 0.470650 B\n0.266207 0.285340 0.983772 B\n0.733793 0.714660 0.016228 B\n0.354686 0.777950 0.839037 O\n0.509472 0.913262 0.625889 O\n0.619575 0.278831 0.585183 O\n0.072388 0.852260 0.578351 O\n0.586666 0.855535 0.053876 O\n0.985674 0.066849 0.861415 O\n0.490528 0.086738 0.374111 O\n0.113960 0.222000 0.649833 O\n0.886040 0.778000 0.350167 O\n0.841480 0.344608 0.833875 O\n0.345432 0.362513 0.324049 O\n0.215212 0.568306 0.609007 O\n0.014326 0.933151 0.138585 O\n0.927612 0.147740 0.421649 O\n0.413334 0.144465 0.946124 O\n0.380425 0.721169 0.414817 O\n0.100519 0.282388 0.098497 O\n0.784788 0.431694 0.390993 O\n0.280847 0.425448 0.903165 O\n0.654568 0.637487 0.675951 O\n0.158520 0.655392 0.166125 O\n0.645314 0.222050 0.160963 O\n0.719153 0.574552 0.096835 O\n0.899481 0.717612 0.901503 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1216460462627644,
"density_atomic": 0.09087135924987272,
"volume": 506.2101016175174,
"volume_molar": 6.627105404509986,
"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -370.4247613600001,
"energy_per_atom": -8.052712203478263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.59276136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.596000Z",
"spacegroup": 2
}
]
}