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{
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{
"id": "mp-1221032",
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"structure_string": "Na2 Nb2 Fe2 P6 O24\n1.0\n7.898476 -4.363167 0.000000\n7.898476 4.363167 0.000000\n5.488235 0.000000 7.162571\nNa Nb Fe P O\n2 2 2 6 24\ndirect\n0.621553 0.621553 0.621553 Na\n0.121553 0.121553 0.121553 Na\n0.973113 0.973113 0.973113 Nb\n0.473113 0.473113 0.473113 Nb\n0.762783 0.762783 0.762783 Fe\n0.262783 0.262783 0.262783 Fe\n0.076172 0.371466 0.648459 P\n0.648459 0.076172 0.371466 P\n0.371466 0.648459 0.076172 P\n0.148459 0.871466 0.576172 P\n0.576171 0.148459 0.871466 P\n0.871466 0.576172 0.148459 P\n0.109249 0.335132 0.485927 O\n0.485927 0.109249 0.335132 O\n0.335132 0.485927 0.109249 O\n0.985927 0.835132 0.609249 O\n0.609249 0.985927 0.835132 O\n0.835132 0.609249 0.985927 O\n0.898116 0.537024 0.681897 O\n0.681897 0.898116 0.537024 O\n0.537024 0.681897 0.898116 O\n0.181897 0.037024 0.398116 O\n0.398116 0.181897 0.037024 O\n0.037024 0.398116 0.181897 O\n0.058504 0.193357 0.831216 O\n0.831216 0.058504 0.193357 O\n0.193357 0.831216 0.058504 O\n0.331216 0.693357 0.558504 O\n0.558504 0.331216 0.693357 O\n0.693357 0.558504 0.331216 O\n0.249361 0.397497 0.620535 O\n0.620535 0.249361 0.397497 O\n0.397497 0.620535 0.249361 O\n0.120535 0.897497 0.749361 O\n0.749361 0.120535 0.897497 O\n0.897497 0.749361 0.120535 O\n",
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"formula_full": "Na2 Nb2 Fe2 P6 O24",
"formula_reduced": "NaNbFe(PO4)3",
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"spacegroup": 161
},
{
"id": "mp-775126",
"created_at": "2022-09-04T14:41:34.704312Z",
"structure_string": "Mn12 O7 F17\n1.0\n5.057902 0.000000 0.000000\n0.372098 5.671057 0.000000\n0.339696 0.681640 15.340947\nMn O F\n12 7 17\ndirect\n0.970280 0.910472 0.998260 Mn\n0.030117 0.613807 0.832891 Mn\n0.982892 0.933980 0.660080 Mn\n0.014923 0.456613 0.496549 Mn\n0.969989 0.886306 0.330528 Mn\n0.947071 0.481442 0.179395 Mn\n0.536470 0.118689 0.828938 Mn\n0.513961 0.384756 0.005008 Mn\n0.532605 0.565420 0.341393 Mn\n0.505826 0.100306 0.488745 Mn\n0.516925 0.556535 0.680976 Mn\n0.490086 0.014641 0.168270 Mn\n0.809021 0.884403 0.887316 O\n0.721004 0.122195 0.058481 O\n0.709401 0.772918 0.252183 O\n0.822862 0.684208 0.731795 O\n0.819961 0.661610 0.409902 O\n0.350514 0.384272 0.430237 O\n0.322720 0.405743 0.780745 O\n0.784075 0.186899 0.731384 F\n0.836931 0.154000 0.418495 F\n0.665126 0.866064 0.578605 F\n0.754281 0.381724 0.900309 F\n0.747264 0.621678 0.066391 F\n0.650010 0.294478 0.244850 F\n0.688800 0.368123 0.573114 F\n0.261499 0.338581 0.103798 F\n0.231576 0.627582 0.946921 F\n0.191583 0.640145 0.598376 F\n0.214306 0.599957 0.268808 F\n0.176363 0.142599 0.570453 F\n0.297542 0.123032 0.934865 F\n0.138116 0.097908 0.247799 F\n0.303215 0.881708 0.402694 F\n0.196029 0.843760 0.100604 F\n0.296657 0.893449 0.750842 F\n",
"nsites": 36,
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"elements": [
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"O",
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],
"chemical_system": "F-Mn-O",
"density": 4.12923134378553,
"density_atomic": 0.08181179255189142,
"volume": 440.0343627376945,
"volume_molar": 7.3609690878980425,
"formula_full": "Mn12 O7 F17",
"formula_reduced": "Mn12O7F17",
"formula_anonymous": "A7B12C17",
"energy": -268.87651554,
"energy_per_atom": -7.468792098333334,
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"spacegroup": 1
},
{
"id": "mp-1113656",
"created_at": "2022-09-04T14:41:34.708163Z",
"structure_string": "Rb2 Er1 Au1 Cl6\n1.0\n0.000000 5.372599 5.372599\n5.372599 0.000000 5.372599\n5.372599 5.372599 0.000000\nRb Er Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Au\n0.756759 0.243241 0.243241 Cl\n0.243241 0.243241 0.756759 Cl\n0.243241 0.756759 0.756759 Cl\n0.243241 0.756759 0.243241 Cl\n0.756759 0.243241 0.756759 Cl\n0.756759 0.756759 0.243241 Cl\n",
"nsites": 10,
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"Er",
"Au",
"Cl"
],
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"density": 4.004029401840372,
"density_atomic": 0.03224161023984102,
"volume": 310.1582062933997,
"volume_molar": 18.678163761679706,
"formula_full": "Rb2 Er1 Au1 Cl6",
"formula_reduced": "Rb2ErAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -41.31582536,
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"updated_at": "2021-11-28T01:35:24.304000Z",
"spacegroup": 225
},
{
"id": "mp-1212235",
"created_at": "2022-09-04T14:41:34.708613Z",
"structure_string": "Pd1 Pt3 F6\n1.0\n-2.768675 -4.170112 -0.088987\n-4.178670 4.931294 -0.675111\n-1.347071 0.191922 -16.106630\nPd Pt F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.957644 0.273732 0.927207 F\n0.042356 0.726268 0.072793 F\n0.926294 0.943710 0.616754 F\n0.073706 0.056290 0.383246 F\n0.626180 0.826715 0.967979 F\n0.373820 0.173285 0.032021 F\n",
"nsites": 10,
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"elements": [
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"Pt",
"F"
],
"chemical_system": "F-Pd-Pt",
"density": 2.6977799719758986,
"density_atomic": 0.020165283062966194,
"volume": 495.9017916473055,
"volume_molar": 29.86390392436266,
"formula_full": "Pd1 Pt3 F6",
"formula_reduced": "PdPt3F6",
"formula_anonymous": "AB3C6",
"energy": -43.04755127,
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"updated_at": "2021-11-28T01:35:28.763000Z",
"spacegroup": 2
},
{
"id": "mp-1223785",
"created_at": "2022-09-04T14:41:34.711425Z",
"structure_string": "Ho1 Er1\n1.0\n1.787245 -3.095599 0.000000\n1.787245 3.095599 0.000000\n0.000000 0.000000 5.677098\nHo Er\n1 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.333333 0.666667 0.500000 Er\n",
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],
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"density": 8.781113441283487,
"density_atomic": 0.03183792976319151,
"volume": 62.81815478819988,
"volume_molar": 18.914988520900383,
"formula_full": "Ho1 Er1",
"formula_reduced": "HoEr",
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"energy": -9.12796423,
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"updated_at": "2021-11-28T01:35:23.040000Z",
"spacegroup": 187
},
{
"id": "mp-782726",
"created_at": "2022-09-04T14:41:34.730898Z",
"structure_string": "Li8 Fe8 P16 O56\n1.0\n9.692596 0.000000 0.000000\n-0.014020 9.745379 0.000000\n-2.265876 -0.018439 10.982288\nLi Fe P O\n8 8 16 56\ndirect\n0.835979 0.429710 0.467011 Li\n0.582551 0.597255 0.020312 Li\n0.660778 0.923578 0.533917 Li\n0.378865 0.045158 0.498382 Li\n0.345826 0.125151 0.964308 Li\n0.080552 0.902885 0.023352 Li\n0.176149 0.592971 0.545166 Li\n0.118315 0.287951 0.453821 Li\n0.796311 0.917214 0.325249 Fe\n0.755011 0.210792 0.171219 Fe\n0.761948 0.721896 0.827714 Fe\n0.700362 0.420427 0.678293 Fe\n0.296339 0.585741 0.319802 Fe\n0.251648 0.288713 0.174100 Fe\n0.261100 0.772014 0.830701 Fe\n0.197528 0.073645 0.677415 Fe\n0.981307 0.447046 0.245916 P\n0.885952 0.712805 0.116565 P\n0.931511 0.918612 0.755395 P\n0.875204 0.146481 0.579633 P\n0.621270 0.642413 0.421769 P\n0.568765 0.422285 0.233672 P\n0.482702 0.052713 0.248637 P\n0.612927 0.211661 0.886023 P\n0.388600 0.789054 0.115590 P\n0.519984 0.951297 0.749705 P\n0.430472 0.582906 0.755050 P\n0.376528 0.353452 0.585112 P\n0.122958 0.857379 0.422349 P\n0.070664 0.077584 0.237547 P\n0.100680 0.283172 0.886325 P\n0.019441 0.547236 0.748758 P\n0.979296 0.420473 0.378445 O\n0.968162 0.849180 0.429927 O\n0.916194 0.083151 0.260196 O\n0.897045 0.585614 0.211719 O\n0.906755 0.337724 0.158037 O\n0.811866 0.821464 0.180807 O\n0.782882 0.663948 0.997548 O\n0.955999 0.251681 0.898361 O\n0.878369 0.068567 0.707383 O\n0.919004 0.898309 0.887025 O\n0.865258 0.541247 0.774134 O\n0.816514 0.290238 0.594781 O\n0.824712 0.815301 0.683255 O\n0.787835 0.058033 0.480516 O\n0.709821 0.558500 0.523679 O\n0.670101 0.309537 0.297599 O\n0.676526 0.788748 0.406587 O\n0.636757 0.037792 0.226323 O\n0.630723 0.564956 0.296330 O\n0.577256 0.427280 0.101985 O\n0.529969 0.753305 0.095677 O\n0.711533 0.165159 0.005321 O\n0.677364 0.327964 0.822891 O\n0.611466 0.084891 0.791093 O\n0.585850 0.585673 0.738323 O\n0.597540 0.835647 0.827843 O\n0.528735 0.346940 0.571889 O\n0.475568 0.080915 0.377937 O\n0.511758 0.940985 0.614605 O\n0.465224 0.648083 0.429117 O\n0.401409 0.154091 0.152521 O\n0.414905 0.412542 0.260778 O\n0.401226 0.910303 0.214934 O\n0.311589 0.677057 0.173975 O\n0.285970 0.846629 0.998144 O\n0.465527 0.234650 0.899844 O\n0.412506 0.609017 0.885622 O\n0.372305 0.432646 0.711874 O\n0.367869 0.962582 0.781020 O\n0.314364 0.208410 0.597107 O\n0.325894 0.686742 0.680441 O\n0.277432 0.433426 0.484952 O\n0.210997 0.942202 0.525893 O\n0.163046 0.195942 0.305589 O\n0.181598 0.713156 0.406275 O\n0.137072 0.463438 0.226576 O\n0.091241 0.076797 0.108512 O\n0.134388 0.936499 0.298534 O\n0.029255 0.748115 0.100187 O\n0.206858 0.324233 0.005934 O\n0.180480 0.168666 0.827355 O\n0.098504 0.660114 0.833108 O\n0.104177 0.410078 0.793977 O\n0.087128 0.911470 0.735447 O\n0.031191 0.161199 0.567195 O\n0.022066 0.559202 0.616168 O\n",
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"volume": 1037.36519617567,
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"formula_full": "Li8 Fe8 P16 O56",
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{
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"structure_string": "Sr4 Hf4 O12\n1.0\n4.090986 -4.135238 0.000000\n4.090986 4.135238 0.000000\n0.000000 0.000000 8.228764\nSr Hf O\n4 4 12\ndirect\n0.990405 0.009595 0.750000 Sr\n0.009595 0.990405 0.250000 Sr\n0.493879 0.506121 0.750000 Sr\n0.506121 0.493879 0.250000 Sr\n0.500000 0.000000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.000000 0.500000 0.000000 Hf\n0.000000 0.500000 0.500000 Hf\n0.960176 0.451851 0.750000 O\n0.039824 0.548149 0.250000 O\n0.451851 0.960176 0.250000 O\n0.548149 0.039824 0.750000 O\n0.218151 0.781849 0.542801 O\n0.781849 0.218151 0.042801 O\n0.781849 0.218151 0.457199 O\n0.218151 0.781849 0.957199 O\n0.284202 0.284202 0.000000 O\n0.715798 0.715798 0.500000 O\n0.715798 0.715798 0.000000 O\n0.284202 0.284202 0.500000 O\n",
"nsites": 20,
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"density": 7.493681954600945,
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"volume": 278.415305266145,
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"formula_full": "Sr4 Hf4 O12",
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{
"id": "mp-1244647",
"created_at": "2022-09-04T14:41:34.739595Z",
"structure_string": "Mg6 Si8\n1.0\n7.273002 0.761646 -6.207731\n2.694977 7.218916 -6.002878\n0.310643 -1.005530 5.600462\nMg Si\n6 8\ndirect\n0.388190 0.978563 0.967421 Mg\n0.620872 0.502053 0.393159 Mg\n0.722080 0.140904 0.686254 Mg\n0.989471 0.057489 0.395485 Mg\n0.069015 0.332331 0.403141 Mg\n0.129801 0.771628 0.736193 Mg\n0.080241 0.385742 0.990085 Si\n0.606446 0.097157 0.959286 Si\n0.830739 0.741382 0.892175 Si\n0.188338 0.622337 0.102383 Si\n0.402656 0.387487 0.358305 Si\n0.556390 0.593198 0.977332 Si\n0.804306 0.698925 0.233325 Si\n0.365221 0.944416 0.412676 Si\n",
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},
{
"id": "mp-1522553",
"created_at": "2022-09-04T14:41:34.753610Z",
"structure_string": "Sr1 Ca1 Sm1 Mn1 O6\n1.0\n0.000000 -4.138019 -4.138019\n4.138019 0.000000 -4.138019\n4.138019 -4.138019 -0.000000\nSr Ca Sm Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Mn\n0.770555 0.229445 0.229445 O\n0.229445 0.770555 0.770555 O\n0.770555 0.229445 0.770555 O\n0.229445 0.770555 0.229445 O\n0.770555 0.770555 0.229445 O\n0.229445 0.229445 0.770555 O\n",
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"formula_full": "Sr1 Ca1 Sm1 Mn1 O6",
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{
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"created_at": "2022-09-04T14:41:34.858519Z",
"structure_string": "Li8 Ni4 C8 O24\n1.0\n0.000521 -0.005078 -5.434525\n0.004803 -16.212157 -0.014360\n-5.375486 -0.000827 -2.718786\nLi Ni C O\n8 4 8 24\ndirect\n0.889915 0.321501 0.902178 Li\n0.386147 0.821346 0.901982 Li\n0.790281 0.071543 0.598155 Li\n0.286703 0.571517 0.598982 Li\n0.888228 0.428707 0.402522 Li\n0.389801 0.928367 0.401300 Li\n0.290371 0.178607 0.098292 Li\n0.786057 0.678357 0.098836 Li\n0.988673 0.750226 0.500055 Ni\n0.487987 0.499622 0.000076 Ni\n0.488017 0.250224 0.500138 Ni\n0.988950 0.000260 0.000348 Ni\n0.325871 0.353114 0.934441 C\n0.823174 0.852915 0.935140 C\n0.260371 0.102679 0.565180 C\n0.756772 0.602729 0.564916 C\n0.325127 0.396964 0.434768 C\n0.826413 0.897184 0.434613 C\n0.760007 0.147233 0.065269 C\n0.256868 0.647273 0.064990 C\n0.117333 0.402124 0.008603 O\n0.612300 0.900869 0.009830 O\n0.124049 0.150265 0.489743 O\n0.620458 0.650419 0.489866 O\n0.116206 0.348342 0.509057 O\n0.617393 0.848628 0.508464 O\n0.625588 0.098834 0.990236 O\n0.120866 0.599708 0.989735 O\n0.558040 0.379847 0.919326 O\n0.054832 0.880310 0.920144 O\n0.476392 0.130523 0.580411 O\n0.973240 0.630269 0.579766 O\n0.557561 0.369979 0.419444 O\n0.057961 0.869962 0.420276 O\n0.977021 0.120154 0.080426 O\n0.473104 0.619395 0.080236 O\n0.304934 0.276791 0.872188 O\n0.805420 0.776501 0.871695 O\n0.180407 0.026247 0.628822 O\n0.676465 0.526246 0.628725 O\n0.304283 0.473198 0.372059 O\n0.806977 0.973633 0.371919 O\n0.676828 0.223576 0.128169 O\n0.176626 0.723812 0.128681 O\n",
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"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-Li-Ni-O",
"density": 2.7009046588582186,
"density_atomic": 0.0928991825498791,
"volume": 473.6317241152868,
"volume_molar": 6.482447525053962,
"formula_full": "Li8 Ni4 C8 O24",
"formula_reduced": "Li2Ni(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -314.62524924,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.97324924,
"band_gap": 2.9454,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0013017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.372000Z",
"spacegroup": 43
},
{
"id": "mp-979979",
"created_at": "2022-09-04T14:41:34.910122Z",
"structure_string": "Sm6 Sb8 Au6\n1.0\n-5.029956 5.029956 5.029956\n5.029956 -5.029956 5.029956\n5.029956 5.029956 -5.029956\nSm Sb Au\n6 8 6\ndirect\n0.250000 0.625000 0.375000 Sm\n0.750000 0.875000 0.125000 Sm\n0.375000 0.250000 0.625000 Sm\n0.625000 0.375000 0.250000 Sm\n0.125000 0.750000 0.875000 Sm\n0.875000 0.125000 0.750000 Sm\n0.177804 0.177804 0.177804 Sb\n0.500000 0.000000 0.322196 Sb\n0.322196 0.500000 0.000000 Sb\n0.000000 0.322196 0.500000 Sb\n0.677804 0.677804 0.677804 Sb\n0.500000 0.000000 0.822196 Sb\n0.000000 0.822196 0.500000 Sb\n0.822196 0.500000 0.000000 Sb\n0.250000 0.125000 0.875000 Au\n0.750000 0.375000 0.625000 Au\n0.875000 0.250000 0.125000 Au\n0.125000 0.875000 0.250000 Au\n0.625000 0.750000 0.375000 Au\n0.375000 0.625000 0.750000 Au\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sm",
"Sb",
"Au"
],
"chemical_system": "Au-Sb-Sm",
"density": 9.975613782815051,
"density_atomic": 0.03928958542080372,
"volume": 509.0407492416567,
"volume_molar": 15.3275752225456,
"formula_full": "Sm6 Sb8 Au6",
"formula_reduced": "Sm3Sb4Au3",
"formula_anonymous": "A3B3C4",
"energy": -99.7049199,
"energy_per_atom": -4.985245995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.1689199,
"band_gap": 0.5435999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002415,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.314000Z",
"spacegroup": 220
},
{
"id": "mp-1222823",
"created_at": "2022-09-04T14:41:34.954212Z",
"structure_string": "La2 Ga2 Si2\n1.0\n-2.154014 2.154014 7.253104\n2.154014 -2.154014 7.253104\n2.154014 2.154014 -7.253104\nLa Ga Si\n2 2 2\ndirect\n0.624653 0.124653 0.500000 La\n0.874653 0.874653 0.000000 La\n0.041718 0.541718 0.500000 Ga\n0.291718 0.291718 0.000000 Ga\n0.458629 0.458629 0.000000 Si\n0.208629 0.708629 0.500000 Si\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Ga",
"Si"
],
"chemical_system": "Ga-La-Si",
"density": 5.8401236582405645,
"density_atomic": 0.04457284046803595,
"volume": 134.61112051637625,
"volume_molar": 13.510785260182361,
"formula_full": "La2 Ga2 Si2",
"formula_reduced": "LaGaSi",
"formula_anonymous": "ABC",
"energy": -30.94834362,
"energy_per_atom": -5.15805727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -31.09034362,
"band_gap": 0.0,
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"total_magnetization": 0.0002438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.093000Z",
"spacegroup": 109
}
]
}