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{
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"results": [
{
"id": "mp-774309",
"created_at": "2022-09-04T14:40:32.000785Z",
"structure_string": "Li4 Mn2 V2 P8 O28\n1.0\n8.296307 0.000000 0.000000\n0.000000 4.863057 0.000000\n0.000000 0.343588 13.360200\nLi Mn V P O\n4 2 2 8 28\ndirect\n0.359471 0.414386 0.412940 Li\n0.859471 0.585614 0.587060 Li\n0.362350 0.910889 0.912273 Li\n0.862350 0.089111 0.087727 Li\n0.997676 0.401673 0.384427 Mn\n0.497676 0.598327 0.615573 Mn\n0.001084 0.898861 0.886669 V\n0.501084 0.101139 0.113331 V\n0.181364 0.389879 0.011674 P\n0.787197 0.417931 0.793667 P\n0.287197 0.582069 0.206333 P\n0.681364 0.610121 0.988326 P\n0.176461 0.891715 0.508298 P\n0.784121 0.919231 0.294352 P\n0.284121 0.080769 0.705648 P\n0.676461 0.108285 0.491702 P\n0.839359 0.247423 0.502451 O\n0.532658 0.300968 0.509196 O\n0.679188 0.344475 0.052247 O\n0.436844 0.395055 0.206381 O\n0.325063 0.380857 0.677663 O\n0.154401 0.468971 0.126813 O\n0.702644 0.433410 0.692851 O\n0.654401 0.531029 0.873187 O\n0.202644 0.566590 0.307149 O\n0.936844 0.604945 0.793619 O\n0.825063 0.619143 0.322337 O\n0.179188 0.655525 0.947753 O\n0.032658 0.699032 0.490804 O\n0.845076 0.754850 0.997057 O\n0.339359 0.752577 0.497549 O\n0.539887 0.804294 0.008307 O\n0.670822 0.837965 0.554959 O\n0.326321 0.874498 0.172668 O\n0.433620 0.894166 0.707888 O\n0.695874 0.937541 0.194150 O\n0.154097 0.972590 0.624737 O\n0.195874 0.062459 0.805850 O\n0.654097 0.027410 0.375263 O\n0.826321 0.125502 0.827332 O\n0.933620 0.105834 0.292112 O\n0.170822 0.162035 0.445041 O\n0.039887 0.195706 0.991693 O\n0.345076 0.245150 0.002943 O\n",
"nsites": 44,
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"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
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"density": 2.8813181816685782,
"density_atomic": 0.08162920042497412,
"volume": 539.0227978582328,
"volume_molar": 7.377434458071147,
"formula_full": "Li4 Mn2 V2 P8 O28",
"formula_reduced": "Li2MnV(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -342.67961434999995,
"energy_per_atom": -7.78817305340909,
"energy_above_hull": null,
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"band_gap": 0.3633999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.741000Z",
"spacegroup": 4
},
{
"id": "mp-778486",
"created_at": "2022-09-04T14:48:19.213142Z",
"structure_string": "Li4 Mn2 V2 P8 O28\n1.0\n4.854654 -8.295318 -0.006062\n4.858085 8.297328 -0.004300\n2.582949 0.001325 6.675850\nLi Mn V P O\n4 2 2 8 28\ndirect\n0.070523 0.431820 0.325041 Li\n0.319271 0.180690 0.674270 Li\n0.567130 0.928440 0.325728 Li\n0.820174 0.680856 0.675924 Li\n0.257717 0.257216 0.269945 Mn\n0.991912 0.490065 0.730712 Mn\n0.757672 0.756958 0.271786 V\n0.493979 0.994247 0.727520 V\n0.350585 0.529665 0.518451 P\n0.850972 0.030179 0.521760 P\n0.666973 0.454929 0.087097 P\n0.172425 0.955431 0.088447 P\n0.294034 0.580251 0.910920 P\n0.795276 0.079504 0.913650 P\n0.219104 0.897682 0.483367 P\n0.721543 0.401500 0.476991 P\n0.191075 0.124673 0.084628 O\n0.017102 0.193609 0.391859 O\n0.201910 0.043321 0.505214 O\n0.278927 0.481569 0.112379 O\n0.482750 0.309914 0.150131 O\n0.336951 0.371103 0.480916 O\n0.205124 0.545616 0.494919 O\n0.700173 0.043218 0.506672 O\n0.557483 0.234732 0.604432 O\n0.055537 0.728629 0.609297 O\n0.627513 0.060274 0.916120 O\n0.125199 0.561709 0.911232 O\n0.344280 0.499232 0.750921 O\n0.750120 0.404740 0.246231 O\n0.250500 0.904390 0.250566 O\n0.686485 0.623570 0.087571 O\n0.519863 0.693723 0.395710 O\n0.708509 0.551314 0.492299 O\n0.878768 0.415836 0.517976 O\n0.378984 0.915476 0.517829 O\n0.938889 0.263253 0.855700 O\n0.437981 0.764612 0.846257 O\n0.276797 0.970700 0.888252 O\n0.766394 0.471165 0.885817 O\n0.778761 0.974583 0.113531 O\n0.989102 0.814583 0.147054 O\n0.833396 0.871464 0.482542 O\n0.846556 0.999141 0.752333 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.885926121918664,
"density_atomic": 0.0817597457013041,
"volume": 538.162143516772,
"volume_molar": 7.36565495445755,
"formula_full": "Li4 Mn2 V2 P8 O28",
"formula_reduced": "Li2MnV(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -342.68520018,
"energy_per_atom": -7.7883000040909085,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:32.238000Z",
"spacegroup": 1
},
{
"id": "mp-1210142",
"created_at": "2022-09-04T14:39:14.054506Z",
"structure_string": "Pr12 Fe12 Sb36\n1.0\n6.297982 0.000000 0.000000\n0.000000 12.837543 0.000000\n0.000000 0.000000 18.328004\nPr Fe Sb\n12 12 36\ndirect\n0.524896 0.297068 0.582805 Pr\n0.475104 0.702932 0.417195 Pr\n0.475104 0.702932 0.082805 Pr\n0.024896 0.702932 0.917195 Pr\n0.524896 0.297068 0.917195 Pr\n0.975104 0.297068 0.082805 Pr\n0.975104 0.297068 0.417195 Pr\n0.024896 0.702932 0.582805 Pr\n0.057285 0.305757 0.750000 Pr\n0.942715 0.694243 0.250000 Pr\n0.557285 0.694243 0.750000 Pr\n0.442715 0.305757 0.250000 Pr\n0.250000 0.103725 0.500000 Fe\n0.750000 0.896275 0.500000 Fe\n0.750000 0.896275 0.000000 Fe\n0.250000 0.103725 0.000000 Fe\n0.828403 0.099889 0.679410 Fe\n0.171597 0.900111 0.320590 Fe\n0.171597 0.900111 0.179410 Fe\n0.328403 0.900111 0.820590 Fe\n0.828403 0.099889 0.820590 Fe\n0.671597 0.099889 0.179410 Fe\n0.671597 0.099889 0.320590 Fe\n0.328403 0.900111 0.679410 Fe\n0.293997 0.503238 0.665735 Sb\n0.706003 0.496762 0.334265 Sb\n0.706003 0.496762 0.165735 Sb\n0.793997 0.496762 0.834265 Sb\n0.293997 0.503238 0.834265 Sb\n0.206003 0.503238 0.165735 Sb\n0.206003 0.503238 0.334265 Sb\n0.793997 0.496762 0.665735 Sb\n0.179753 0.058941 0.750000 Sb\n0.820247 0.941059 0.250000 Sb\n0.679753 0.941059 0.750000 Sb\n0.320247 0.058941 0.250000 Sb\n0.250000 0.496320 0.500000 Sb\n0.750000 0.503680 0.500000 Sb\n0.750000 0.503680 0.000000 Sb\n0.250000 0.496320 0.000000 Sb\n0.539995 0.029189 0.586061 Sb\n0.460005 0.970811 0.413939 Sb\n0.460005 0.970811 0.086061 Sb\n0.039995 0.970811 0.913939 Sb\n0.539995 0.029189 0.913939 Sb\n0.960005 0.029189 0.086061 Sb\n0.960005 0.029189 0.413939 Sb\n0.039995 0.970811 0.586061 Sb\n0.023186 0.219016 0.584165 Sb\n0.976814 0.780984 0.415835 Sb\n0.976814 0.780984 0.084165 Sb\n0.523186 0.780984 0.915835 Sb\n0.023186 0.219016 0.915835 Sb\n0.476814 0.219016 0.084165 Sb\n0.476814 0.219016 0.415835 Sb\n0.523186 0.780984 0.584165 Sb\n0.553322 0.216347 0.750000 Sb\n0.446678 0.783653 0.250000 Sb\n0.053322 0.783653 0.750000 Sb\n0.946678 0.216347 0.250000 Sb\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Pr",
"Fe",
"Sb"
],
"chemical_system": "Fe-Pr-Sb",
"density": 7.557765137954115,
"density_atomic": 0.040490463950367594,
"volume": 1481.8303903246651,
"volume_molar": 14.872985321634792,
"formula_full": "Pr12 Fe12 Sb36",
"formula_reduced": "PrFeSb3",
"formula_anonymous": "ABC3",
"energy": -342.68752211,
"energy_per_atom": -5.711458701833333,
"energy_above_hull": null,
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"energy_uncorrected": -335.77552211,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.517000Z",
"spacegroup": 57
},
{
"id": "mp-774358",
"created_at": "2022-09-04T14:46:38.906629Z",
"structure_string": "Li4 Mn2 V2 P8 O28\n1.0\n8.312385 0.000000 0.000000\n0.000000 7.154445 0.000000\n0.000000 3.463894 9.095329\nLi Mn V P O\n4 2 2 8 28\ndirect\n0.639642 0.673300 0.502739 Li\n0.139642 0.326700 0.497261 Li\n0.640029 0.674301 0.000138 Li\n0.140029 0.325699 0.999862 Li\n0.001841 0.729226 0.990845 Mn\n0.501841 0.270774 0.009155 Mn\n0.999971 0.727841 0.493579 V\n0.499971 0.272159 0.506421 V\n0.216665 0.913916 0.687159 P\n0.320291 0.522151 0.690090 P\n0.820291 0.477849 0.309910 P\n0.212769 0.909713 0.186341 P\n0.716665 0.086084 0.312841 P\n0.320861 0.517670 0.190012 P\n0.820861 0.482330 0.809988 P\n0.712769 0.090287 0.813659 P\n0.347395 0.753254 0.672003 O\n0.067730 0.916004 0.593789 O\n0.826451 0.603750 0.644058 O\n0.157430 0.507274 0.620415 O\n0.460944 0.483926 0.601643 O\n0.672147 0.154220 0.650412 O\n0.304375 0.114074 0.624521 O\n0.804375 0.885926 0.375479 O\n0.172147 0.845780 0.349588 O\n0.960944 0.516074 0.398357 O\n0.657430 0.492726 0.379585 O\n0.326451 0.396250 0.355942 O\n0.567730 0.083996 0.406211 O\n0.847395 0.246746 0.327997 O\n0.344669 0.749821 0.171446 O\n0.062273 0.907334 0.093533 O\n0.822255 0.605972 0.145889 O\n0.159291 0.494368 0.125981 O\n0.465486 0.478494 0.104536 O\n0.676846 0.141705 0.150127 O\n0.295059 0.111250 0.129331 O\n0.795059 0.888750 0.870669 O\n0.176846 0.858295 0.849873 O\n0.965486 0.521506 0.895464 O\n0.659291 0.505632 0.874019 O\n0.322255 0.394028 0.854111 O\n0.562273 0.092666 0.906467 O\n0.844669 0.250179 0.828554 O\n",
"nsites": 44,
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"O"
],
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"density": 2.8712984808215634,
"density_atomic": 0.08134533723560376,
"volume": 540.9037751304791,
"volume_molar": 7.403178798752574,
"formula_full": "Li4 Mn2 V2 P8 O28",
"formula_reduced": "Li2MnV(P2O7)2",
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"energy": -342.69079292,
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"updated_at": "2021-11-28T01:37:41.216000Z",
"spacegroup": 4
},
{
"id": "mp-778108",
"created_at": "2022-09-04T14:43:13.510109Z",
"structure_string": "Li4 Mn2 V2 P8 O28\n1.0\n4.867677 -8.322723 -0.008976\n4.836056 8.304002 -0.008556\n-2.276185 0.004483 6.677314\nLi Mn V P O\n4 2 2 8 28\ndirect\n0.158387 0.019007 0.675919 Li\n0.729801 0.090386 0.323982 Li\n0.233445 0.593617 0.326465 Li\n0.655745 0.517535 0.672721 Li\n0.394299 0.392983 0.269137 Mn\n0.358016 0.857149 0.730532 Mn\n0.857234 0.356305 0.727383 V\n0.893003 0.892217 0.272315 V\n0.110836 0.291492 0.521954 P\n0.750299 0.033685 0.912481 P\n0.250332 0.539031 0.911748 P\n0.460558 0.139092 0.482555 P\n0.609034 0.788265 0.517581 P\n0.714089 0.497475 0.086013 P\n0.214213 0.000794 0.089669 P\n0.960206 0.639981 0.477950 P\n0.074430 0.113232 0.484848 O\n0.361122 0.032482 0.609356 O\n0.582500 0.015208 0.915021 O\n0.081981 0.518462 0.909742 O\n0.222378 0.378388 0.753219 O\n0.373718 0.029271 0.249875 O\n0.234955 0.171105 0.091293 O\n0.212589 0.390513 0.392887 O\n0.454478 0.295851 0.504319 O\n0.137954 0.675502 0.517981 O\n0.637255 0.173385 0.517183 O\n0.861726 0.187310 0.851328 O\n0.363874 0.693165 0.850050 O\n0.212858 0.915631 0.887776 O\n0.721642 0.415749 0.887094 O\n0.334445 0.537871 0.112424 O\n0.835568 0.029859 0.111989 O\n0.062551 0.889928 0.153652 O\n0.559308 0.383142 0.143801 O\n0.575667 0.610229 0.478922 O\n0.452384 0.793229 0.496896 O\n0.952070 0.294997 0.507995 O\n0.859289 0.535453 0.603988 O\n0.719167 0.873583 0.749857 O\n0.875031 0.528049 0.247164 O\n0.733355 0.665881 0.085032 O\n0.717769 0.891354 0.395673 O\n0.954862 0.797738 0.492231 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 2.8850287713777463,
"density_atomic": 0.08173432330692154,
"volume": 538.3295318268565,
"volume_molar": 7.367945945286886,
"formula_full": "Li4 Mn2 V2 P8 O28",
"formula_reduced": "Li2MnV(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -342.69291238,
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"updated_at": "2021-11-28T01:36:10.673000Z",
"spacegroup": 1
},
{
"id": "mp-777803",
"created_at": "2022-09-04T14:45:30.149494Z",
"structure_string": "Li4 Mn2 V2 P8 O28\n1.0\n8.336526 0.000000 0.000000\n0.000000 7.068884 0.000000\n0.000000 3.120327 9.186771\nLi Mn V P O\n4 2 2 8 28\ndirect\n0.858868 0.668956 0.914706 Li\n0.357591 0.326922 0.590619 Li\n0.857591 0.673078 0.409381 Li\n0.358868 0.331044 0.085294 Li\n0.500669 0.730687 0.891934 Mn\n0.000669 0.269313 0.108066 Mn\n0.998117 0.273449 0.605171 V\n0.498117 0.726551 0.394829 V\n0.178627 0.517988 0.800947 P\n0.789183 0.088820 0.894727 P\n0.282854 0.911759 0.609607 P\n0.679643 0.477033 0.700964 P\n0.179643 0.522967 0.299036 P\n0.782854 0.088241 0.390393 P\n0.289183 0.911180 0.105273 P\n0.678627 0.482012 0.199053 P\n0.329535 0.852063 0.970681 O\n0.706806 0.888169 0.932837 O\n0.035664 0.478694 0.907356 O\n0.340467 0.495725 0.875614 O\n0.676836 0.608455 0.800296 O\n0.433096 0.913291 0.702106 O\n0.153745 0.750202 0.704277 O\n0.655669 0.247894 0.801443 O\n0.937707 0.095273 0.799419 O\n0.171546 0.398621 0.693533 O\n0.840186 0.492908 0.621786 O\n0.537466 0.514629 0.594834 O\n0.326092 0.851905 0.476762 O\n0.695211 0.888965 0.430981 O\n0.195211 0.111035 0.569019 O\n0.826092 0.148095 0.523238 O\n0.037466 0.485371 0.405166 O\n0.340186 0.507092 0.378214 O\n0.671546 0.601379 0.306467 O\n0.437707 0.904727 0.200581 O\n0.155669 0.752106 0.198557 O\n0.653745 0.249798 0.295723 O\n0.933096 0.086709 0.297894 O\n0.176836 0.391545 0.199704 O\n0.840467 0.504275 0.124386 O\n0.535664 0.521306 0.092644 O\n0.206806 0.111831 0.067163 O\n0.829535 0.147937 0.029319 O\n",
"nsites": 44,
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"formula_full": "Li4 Mn2 V2 P8 O28",
"formula_reduced": "Li2MnV(P2O7)2",
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"updated_at": "2021-11-28T01:37:02.305000Z",
"spacegroup": 4
},
{
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