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{
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{
"id": "mp-753833",
"created_at": "2022-09-04T14:40:03.709073Z",
"structure_string": "Li2 Cr1 S4\n1.0\n1.714316 6.562043 0.000000\n-1.714316 6.562043 0.000000\n0.000000 2.562220 5.308194\nLi Cr S\n2 1 4\ndirect\n0.708390 0.708390 0.764210 Li\n0.291610 0.291610 0.235790 Li\n0.000000 0.000000 0.500000 Cr\n0.634651 0.634651 0.439025 S\n0.063152 0.063152 0.054363 S\n0.936848 0.936848 0.945637 S\n0.365349 0.365349 0.560975 S\n",
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"elements": [
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"chemical_system": "Cr-Li-S",
"density": 2.699312336654675,
"density_atomic": 0.05861264324988034,
"volume": 119.42815767849356,
"volume_molar": 10.2744739463909,
"formula_full": "Li2 Cr1 S4",
"formula_reduced": "Li2CrS4",
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"energy": -37.35902018,
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{
"id": "mp-753834",
"created_at": "2022-09-04T14:40:36.785045Z",
"structure_string": "Li2 Mn4 O7 F1\n1.0\n3.052543 5.060664 0.000000\n-3.052543 5.060664 0.000000\n0.000000 3.463364 4.867870\nLi Mn O F\n2 4 7 1\ndirect\n0.884241 0.884241 0.362106 Li\n0.498930 0.498930 0.498408 Li\n0.114018 0.114018 0.638447 Mn\n0.003643 0.491956 0.991081 Mn\n0.491956 0.003643 0.991081 Mn\n0.501022 0.501022 0.005034 Mn\n0.294405 0.742284 0.212795 O\n0.742284 0.294405 0.212795 O\n0.741140 0.741140 0.786490 O\n0.252361 0.252361 0.772457 O\n0.259811 0.259811 0.220260 O\n0.706628 0.256709 0.784986 O\n0.256709 0.706628 0.784986 O\n0.746963 0.746963 0.239046 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.0258844717569655,
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"volume": 150.39668409326046,
"volume_molar": 6.469357153191911,
"formula_full": "Li2 Mn4 O7 F1",
"formula_reduced": "Li2Mn4O7F",
"formula_anonymous": "AB2C4D7",
"energy": -106.88001695,
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"updated_at": "2021-11-28T01:35:03.184000Z",
"spacegroup": 8
},
{
"id": "mp-753835",
"created_at": "2022-09-04T14:43:22.209426Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n-2.908030 2.907931 4.148909\n3.061302 -3.061309 4.349434\n6.204325 6.204227 -0.000079\nLi Mn O F\n4 8 12 4\ndirect\n0.970097 0.999578 0.021188 Li\n0.470109 0.999578 0.228810 Li\n0.529895 0.500422 0.521192 Li\n0.029902 0.500422 0.728813 Li\n0.747445 0.000386 0.635259 Mn\n0.252562 0.499618 0.114752 Mn\n0.000005 0.249995 0.375004 Mn\n0.999992 0.750005 0.375002 Mn\n0.752554 0.499610 0.135247 Mn\n0.247445 0.000388 0.614760 Mn\n0.499998 0.250002 0.875005 Mn\n0.499988 0.749997 0.874998 Mn\n0.799030 0.501511 0.382083 O\n0.200974 0.998488 0.367923 O\n0.299047 0.501509 0.867912 O\n0.700950 0.998487 0.882095 O\n0.506601 0.285545 0.101159 O\n0.004165 0.713771 0.148715 O\n0.504186 0.713757 0.101274 O\n0.993401 0.214456 0.601168 O\n0.006584 0.285539 0.148830 O\n0.493418 0.214462 0.648840 O\n0.495830 0.786231 0.648724 O\n0.995821 0.786245 0.601283 O\n0.720895 0.002780 0.370978 F\n0.279088 0.497258 0.379005 F\n0.220909 0.002741 0.879009 F\n0.779110 0.497221 0.870973 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.8815259283146486,
"density_atomic": 0.08901712692634638,
"volume": 314.5462111259496,
"volume_molar": 6.765148424732666,
"formula_full": "Li4 Mn8 O12 F4",
"formula_reduced": "LiMn2O3F",
"formula_anonymous": "ABC2D3",
"energy": -212.86949266,
"energy_per_atom": -7.6024818807142855,
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"band_gap": 0.7728999999999999,
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"is_magnetic": true,
"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.383000Z",
"spacegroup": 62
},
{
"id": "mp-753836",
"created_at": "2022-09-04T14:39:37.661509Z",
"structure_string": "Li4 Ti3 Ni2 Sn3 O16\n1.0\n3.044193 5.298961 0.000000\n-3.044193 5.298961 0.000000\n0.000000 0.082632 9.749327\nLi Ti Ni Sn O\n4 3 2 3 16\ndirect\n0.668494 0.668494 0.884823 Li\n0.991772 0.991772 0.996665 Li\n0.993411 0.993411 0.502134 Li\n0.334903 0.334903 0.389770 Li\n0.830979 0.830979 0.215334 Ti\n0.661871 0.169503 0.715170 Ti\n0.169503 0.661871 0.715170 Ti\n0.668997 0.668997 0.491347 Ni\n0.335636 0.335636 0.987435 Ni\n0.832172 0.338720 0.214762 Sn\n0.338720 0.832172 0.214762 Sn\n0.170017 0.170017 0.714077 Sn\n0.833036 0.316565 0.603670 O\n0.517930 0.517930 0.341139 O\n0.674493 0.674493 0.096707 O\n0.994107 0.994107 0.319393 O\n0.993445 0.993445 0.814309 O\n0.316565 0.833036 0.603670 O\n0.965784 0.528321 0.335919 O\n0.528321 0.965784 0.335919 O\n0.157590 0.157590 0.095434 O\n0.840396 0.840396 0.611405 O\n0.491311 0.037611 0.834918 O\n0.037611 0.491311 0.834918 O\n0.343328 0.343328 0.601506 O\n0.679810 0.149942 0.104702 O\n0.480254 0.480254 0.828108 O\n0.149942 0.679810 0.104702 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Ni",
"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn-Ti",
"density": 4.7560317337217475,
"density_atomic": 0.08902059492379924,
"volume": 314.53395727098575,
"volume_molar": 6.76488487316322,
"formula_full": "Li4 Ti3 Ni2 Sn3 O16",
"formula_reduced": "Li4Ti3Ni2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -201.91893021,
"energy_per_atom": -7.211390364642858,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -185.84493021,
"band_gap": 1.7728000000000002,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.698000Z",
"spacegroup": 8
},
{
"id": "mp-753838",
"created_at": "2022-09-04T14:47:18.568665Z",
"structure_string": "Li4 Si4 Ni4 O14\n1.0\n5.073724 0.000000 0.000000\n-2.536862 4.160795 0.000000\n0.000000 0.000000 13.026503\nLi Si Ni O\n4 4 4 14\ndirect\n0.342140 0.595534 0.585631 Li\n0.342140 0.595534 0.914369 Li\n0.746606 0.404466 0.414369 Li\n0.746606 0.404466 0.085631 Li\n0.399028 0.704254 0.363755 Si\n0.399028 0.704254 0.136245 Si\n0.694774 0.295746 0.636245 Si\n0.694774 0.295746 0.863755 Si\n0.035528 0.000000 0.000000 Ni\n0.035528 0.000000 0.500000 Ni\n0.022369 0.010467 0.250000 Ni\n0.011902 0.989533 0.750000 Ni\n0.143274 0.812645 0.135176 O\n0.143274 0.812645 0.364824 O\n0.362601 0.514826 0.250000 O\n0.730911 0.979650 0.869635 O\n0.730911 0.979650 0.630365 O\n0.362782 0.447935 0.050962 O\n0.362782 0.447935 0.449038 O\n0.330629 0.187355 0.864824 O\n0.330629 0.187355 0.635176 O\n0.847774 0.485174 0.750000 O\n0.751261 0.020350 0.369635 O\n0.751261 0.020350 0.130365 O\n0.914847 0.552065 0.949038 O\n0.914847 0.552065 0.550962 O\n",
"nsites": 26,
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"elements": [
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"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.616192358262398,
"density_atomic": 0.09454582295987426,
"volume": 274.99892841415675,
"volume_molar": 6.369547137535445,
"formula_full": "Li4 Si4 Ni4 O14",
"formula_reduced": "Li2Si2Ni2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -183.91001915,
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"updated_at": "2021-11-28T01:38:01.218000Z",
"spacegroup": 40
},
{
"id": "mp-753839",
"created_at": "2022-09-04T14:40:18.617435Z",
"structure_string": "Co4 P4 O16\n1.0\n5.294224 0.000000 0.000000\n0.000000 7.801998 0.000000\n0.000000 1.971618 8.552536\nCo P O\n4 4 16\ndirect\n0.871307 0.030167 0.066393 Co\n0.310938 0.514261 0.271509 Co\n0.128693 0.030167 0.566393 Co\n0.689062 0.514261 0.771509 Co\n0.673064 0.747705 0.027896 P\n0.810238 0.259685 0.314250 P\n0.326936 0.747705 0.527896 P\n0.189762 0.259685 0.814250 P\n0.163768 0.115275 0.968147 O\n0.412254 0.677745 0.097639 O\n0.724757 0.173408 0.179887 O\n0.860396 0.779185 0.157145 O\n0.074673 0.342836 0.272227 O\n0.617781 0.395402 0.340616 O\n0.836232 0.115275 0.468147 O\n0.216618 0.620828 0.435108 O\n0.349513 0.939586 0.426464 O\n0.587746 0.677745 0.597639 O\n0.275243 0.173408 0.679887 O\n0.139604 0.779185 0.657145 O\n0.925327 0.342836 0.772227 O\n0.382219 0.395402 0.840616 O\n0.783382 0.620828 0.935108 O\n0.650487 0.939586 0.926464 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-O-P",
"density": 2.8937266895512086,
"density_atomic": 0.06793728447482579,
"volume": 353.26699007072057,
"volume_molar": 8.864264750280839,
"formula_full": "Co4 P4 O16",
"formula_reduced": "CoPO4",
"formula_anonymous": "ABC4",
"energy": -177.89862006,
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"updated_at": "2021-11-28T01:34:51.778000Z",
"spacegroup": 7
},
{
"id": "mp-753840",
"created_at": "2022-09-04T14:43:36.016187Z",
"structure_string": "Li4 Mn8 O13 F3\n1.0\n4.179343 -4.233277 0.124254\n-4.302473 0.000949 -4.307641\n8.431609 4.434293 -4.134993\nLi Mn O F\n4 8 13 3\ndirect\n0.778458 0.669330 0.061266 Li\n0.734158 0.838859 0.442714 Li\n0.258635 0.158822 0.556823 Li\n0.236362 0.341755 0.943119 Li\n0.240560 0.750433 0.244498 Mn\n0.003810 0.503500 0.499882 Mn\n0.241272 0.233508 0.245075 Mn\n0.480868 0.991731 0.002691 Mn\n0.248470 0.752048 0.750150 Mn\n0.745724 0.247527 0.251247 Mn\n0.745954 0.747894 0.750962 Mn\n0.749286 0.249410 0.751879 Mn\n0.111769 0.877563 0.137731 O\n0.580210 0.887127 0.132058 O\n0.127909 0.388622 0.153030 O\n0.085746 0.825082 0.634448 O\n0.580763 0.323008 0.132086 O\n0.087279 0.398904 0.634578 O\n0.375616 0.112748 0.351010 O\n0.654259 0.901935 0.648775 O\n0.917953 0.610016 0.369100 O\n0.918986 0.178038 0.370213 O\n0.406372 0.672798 0.865513 O\n0.842244 0.596653 0.852410 O\n0.410357 0.102317 0.865495 O\n0.401791 0.634956 0.375007 F\n0.594105 0.355374 0.615625 F\n0.904433 0.140129 0.882321 F\n",
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"elements": [
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],
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"density": 3.9670446014520837,
"density_atomic": 0.09135098086677566,
"volume": 306.5101188222008,
"volume_molar": 6.5923109996843525,
"formula_full": "Li4 Mn8 O13 F3",
"formula_reduced": "Li4Mn8O13F3",
"formula_anonymous": "A3B4C8D13",
"energy": -213.0531958,
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"spacegroup": 8
},
{
"id": "mp-753841",
"created_at": "2022-09-04T14:42:45.414649Z",
"structure_string": "Mg8 V5 O16\n1.0\n2.986308 5.249741 0.000000\n-2.986308 5.249741 0.000000\n0.000000 3.356501 9.621387\nMg V O\n8 5 16\ndirect\n0.686186 0.686186 0.926894 Mg\n0.500000 0.500000 0.500000 Mg\n0.747028 0.747028 0.247290 Mg\n0.252972 0.252972 0.752710 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.313814 0.313814 0.073106 Mg\n0.738442 0.250638 0.754688 V\n0.250638 0.738442 0.754688 V\n0.000000 0.000000 0.000000 V\n0.749362 0.261558 0.245312 V\n0.261558 0.749362 0.245312 V\n0.887972 0.887972 0.868689 O\n0.882399 0.341584 0.871692 O\n0.380382 0.380382 0.863586 O\n0.615107 0.615107 0.627859 O\n0.341584 0.882399 0.871692 O\n0.858570 0.374130 0.374949 O\n0.374130 0.858570 0.374949 O\n0.123818 0.123818 0.623737 O\n0.876182 0.876182 0.376263 O\n0.625870 0.141430 0.625051 O\n0.658416 0.117601 0.128308 O\n0.141430 0.625870 0.625051 O\n0.384893 0.384893 0.372141 O\n0.619618 0.619618 0.136414 O\n0.117601 0.658416 0.128308 O\n0.112028 0.112028 0.131311 O\n",
"nsites": 29,
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"elements": [
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"formula_full": "Mg8 V5 O16",
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"formula_anonymous": "A5B8C16",
"energy": -218.12614024,
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"spacegroup": 12
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{
"id": "mp-753842",
"created_at": "2022-09-04T14:40:29.637950Z",
"structure_string": "Y1 Zr5 O11\n1.0\n3.577827 0.000000 0.000000\n0.000000 6.570551 0.000000\n0.000000 0.041364 9.076799\nY Zr O\n1 5 11\ndirect\n0.500000 0.831870 0.333673 Y\n0.500000 0.183810 0.667684 Zr\n0.500000 0.506469 0.004920 Zr\n0.000000 0.665580 0.670953 Zr\n0.000000 0.315993 0.332986 Zr\n0.000000 0.990612 0.998602 Zr\n0.500000 0.775236 0.585478 O\n0.500000 0.464080 0.773600 O\n0.500000 0.478792 0.280950 O\n0.500000 0.795221 0.088320 O\n0.500000 0.130741 0.931517 O\n0.500000 0.144109 0.440296 O\n0.000000 0.369579 0.075707 O\n0.000000 0.702089 0.898159 O\n0.000000 0.034333 0.722719 O\n0.000000 0.026119 0.231725 O\n0.000000 0.388098 0.561344 O\n",
"nsites": 17,
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"elements": [
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"formula_full": "Y1 Zr5 O11",
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{
"id": "mp-753843",
"created_at": "2022-09-04T14:42:09.517270Z",
"structure_string": "Li2 Ni4 P4 O16\n1.0\n10.112494 -0.001781 0.000734\n-0.000834 4.773457 0.058088\n0.000405 0.079531 5.823247\nLi Ni P O\n2 4 4 16\ndirect\n0.258657 0.499712 0.257042 Li\n0.758641 0.000189 0.742819 Li\n0.029008 0.976355 0.001393 Ni\n0.483197 0.022033 0.499304 Ni\n0.529096 0.523751 0.998812 Ni\n0.983192 0.478060 0.500719 Ni\n0.161437 0.920426 0.502282 P\n0.351084 0.079799 0.998603 P\n0.661362 0.579492 0.497730 P\n0.851085 0.420364 0.001437 P\n0.083747 0.778804 0.706783 O\n0.091202 0.768225 0.293489 O\n0.150209 0.238999 0.488490 O\n0.205698 0.176186 0.001847 O\n0.306190 0.820854 0.499104 O\n0.362480 0.760936 0.012516 O\n0.427829 0.220974 0.793217 O\n0.420653 0.232089 0.207451 O\n0.583777 0.721110 0.293293 O\n0.591236 0.731629 0.706626 O\n0.650188 0.260927 0.511417 O\n0.705675 0.323736 0.998121 O\n0.806218 0.679092 0.500796 O\n0.862475 0.739118 0.987423 O\n0.927845 0.279226 0.206841 O\n0.920700 0.267913 0.792445 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.713628361397267,
"density_atomic": 0.09251007755823869,
"volume": 281.05046159573254,
"volume_molar": 6.509713232278752,
"formula_full": "Li2 Ni4 P4 O16",
"formula_reduced": "LiNi2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -184.18872022,
"energy_per_atom": -7.084181546923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.03272022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9893874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.903000Z",
"spacegroup": 4
},
{
"id": "mp-753845",
"created_at": "2022-09-04T14:48:07.101224Z",
"structure_string": "Li4 Cu4 O8\n1.0\n5.363564 0.000000 0.000000\n-1.457565 5.251194 0.000000\n-1.305297 -1.466759 6.506618\nLi Cu O\n4 4 8\ndirect\n0.473998 0.212642 0.556784 Li\n0.573774 0.652190 0.851395 Li\n0.421285 0.896030 0.148464 Li\n0.417981 0.384797 0.129460 Li\n0.035627 0.441948 0.744093 Cu\n0.039035 0.942809 0.740547 Cu\n0.944051 0.052321 0.258947 Cu\n0.950662 0.554701 0.261880 Cu\n0.265979 0.774477 0.858560 O\n0.290862 0.276831 0.816404 O\n0.195198 0.377199 0.329724 O\n0.194505 0.887628 0.333093 O\n0.790198 0.610982 0.665213 O\n0.808637 0.111000 0.632241 O\n0.703370 0.716664 0.156480 O\n0.700939 0.228330 0.192814 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O",
"density": 3.714547734920698,
"density_atomic": 0.08730781953075271,
"volume": 183.25964485190548,
"volume_molar": 6.897596105786151,
"formula_full": "Li4 Cu4 O8",
"formula_reduced": "LiCuO2",
"formula_anonymous": "ABC2",
"energy": -86.22616925,
"energy_per_atom": -5.389135578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.73016925,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.06e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.749000Z",
"spacegroup": 1
},
{
"id": "mp-753846",
"created_at": "2022-09-04T14:41:34.987499Z",
"structure_string": "Mg2 Ga4 O8\n1.0\n5.145798 -2.980210 0.000000\n5.145798 2.980210 0.000000\n3.419797 0.000000 4.864759\nMg Ga O\n2 4 8\ndirect\n0.121301 0.121301 0.121301 Mg\n0.498086 0.498086 0.498086 Mg\n0.497064 0.010235 0.497064 Ga\n0.010235 0.497064 0.497064 Ga\n0.497064 0.497064 0.010235 Ga\n0.880123 0.880123 0.880123 Ga\n0.718354 0.254921 0.254921 O\n0.254921 0.254921 0.718354 O\n0.254921 0.718354 0.254921 O\n0.258064 0.258064 0.258064 O\n0.744931 0.744931 0.744931 O\n0.746084 0.272773 0.746084 O\n0.746084 0.746084 0.272773 O\n0.272773 0.746084 0.746084 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-O",
"density": 5.069252006919178,
"density_atomic": 0.09382900444125962,
"volume": 149.20759399898046,
"volume_molar": 6.418208096591369,
"formula_full": "Mg2 Ga4 O8",
"formula_reduced": "Mg(GaO2)2",
"formula_anonymous": "AB2C4",
"energy": -90.11556562,
"energy_per_atom": -6.436826115714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.61956562,
"band_gap": 2.3585,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.868000Z",
"spacegroup": 160
}
]
}