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{
"id": "mp-18737",
"created_at": "2022-09-04T14:47:19.666394Z",
"structure_string": "Nd4 Ni2 O8\n1.0\n2.711088 -6.092128 0.000000\n2.711088 6.092128 0.000000\n0.000000 0.000000 5.682116\nNd Ni O\n4 2 8\ndirect\n0.863048 0.136952 0.482627 Nd\n0.636952 0.363048 0.982627 Nd\n0.363048 0.636952 0.017373 Nd\n0.136952 0.863048 0.517373 Nd\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.770543 0.729457 0.250000 O\n0.820265 0.179735 0.070846 O\n0.729457 0.770543 0.750000 O\n0.679735 0.320265 0.570846 O\n0.270543 0.229457 0.250000 O\n0.179735 0.820265 0.929154 O\n0.229457 0.270543 0.750000 O\n0.320265 0.679735 0.429154 O\n",
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{
"id": "mp-753949",
"created_at": "2022-09-04T14:45:26.444172Z",
"structure_string": "Li2 Mn2 V2 O8\n1.0\n-2.945643 2.965149 4.279943\n2.945643 -2.965149 4.279943\n2.945643 2.965149 -4.279943\nLi Mn V O\n2 2 2 8\ndirect\n0.129436 0.379436 0.750000 Li\n0.870564 0.620564 0.250000 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.269783 0.792429 0.022646 O\n0.270593 0.241840 0.028753 O\n0.713087 0.241840 0.471247 O\n0.269783 0.247136 0.477354 O\n0.730217 0.752864 0.522646 O\n0.729407 0.758160 0.971247 O\n0.286913 0.758160 0.528753 O\n0.730217 0.207571 0.977354 O\n",
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"spacegroup": 74
},
{
"id": "mp-1221995",
"created_at": "2022-09-04T14:43:07.484333Z",
"structure_string": "Mn12 Fe4 Co8 P12\n1.0\n3.495863 0.000000 0.000000\n0.000000 5.831608 0.000000\n0.000000 0.022044 20.059170\nMn Fe Co P\n12 4 8 12\ndirect\n0.500000 0.472773 0.943624 Mn\n0.500000 0.471531 0.610210 Mn\n0.500000 0.472782 0.277063 Mn\n0.500000 0.971251 0.889681 Mn\n0.500000 0.972158 0.556220 Mn\n0.500000 0.971932 0.222801 Mn\n0.000000 0.527201 0.723048 Mn\n0.000000 0.527178 0.389342 Mn\n0.000000 0.527019 0.055972 Mn\n0.000000 0.027410 0.776908 Mn\n0.000000 0.027165 0.443868 Mn\n0.000000 0.027109 0.110416 Mn\n0.500000 0.354453 0.812753 Fe\n0.500000 0.354939 0.479086 Fe\n0.500000 0.355136 0.145824 Fe\n0.500000 0.854734 0.687101 Fe\n0.500000 0.856202 0.354788 Co\n0.500000 0.856121 0.021375 Co\n0.000000 0.647273 0.854993 Co\n0.000000 0.646822 0.521938 Co\n0.000000 0.646305 0.188395 Co\n0.000000 0.144988 0.978347 Co\n0.000000 0.147715 0.644679 Co\n0.000000 0.144600 0.311700 Co\n0.500000 0.730386 0.790596 P\n0.500000 0.731477 0.458234 P\n0.500000 0.731479 0.124776 P\n0.500000 0.230561 0.709204 P\n0.500000 0.233526 0.375677 P\n0.500000 0.233408 0.042457 P\n0.000000 0.267805 0.874604 P\n0.000000 0.267548 0.541331 P\n0.000000 0.267362 0.208042 P\n0.000000 0.766788 0.958210 P\n0.000000 0.768210 0.625289 P\n0.000000 0.766652 0.291447 P\n",
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"elements": [
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],
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"density": 7.007783325480633,
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"volume": 408.936322115153,
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"formula_full": "Mn12 Fe4 Co8 P12",
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"energy": -287.67116508,
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"spacegroup": 6
},
{
"id": "mp-32123",
"created_at": "2022-09-04T14:45:25.431304Z",
"structure_string": "Li4 Mo8 P4 O32\n1.0\n6.727287 0.000000 -0.053204\n0.000000 5.248588 0.000000\n0.143843 0.000000 17.726567\nLi Mo P O\n4 8 4 32\ndirect\n0.239693 0.241069 0.790995 Li\n0.265024 0.292265 0.291190 Li\n0.734977 0.792264 0.708810 Li\n0.760306 0.741070 0.209005 Li\n0.156097 0.261298 0.451529 Mo\n0.343549 0.275379 0.951751 Mo\n0.499197 0.269069 0.624865 Mo\n0.000525 0.267247 0.125302 Mo\n0.500804 0.769069 0.375135 Mo\n0.656451 0.775380 0.048249 Mo\n0.843902 0.761299 0.548471 Mo\n0.999474 0.767248 0.874698 Mo\n0.794002 0.251013 0.307905 P\n0.705824 0.284892 0.807645 P\n0.294177 0.784891 0.192355 P\n0.205997 0.751012 0.692095 P\n0.157885 0.257285 0.043386 O\n0.959311 0.472089 0.510174 O\n0.841639 0.353530 0.227704 O\n0.848186 0.967163 0.116711 O\n0.862313 0.112072 0.842655 O\n0.842116 0.757284 0.956615 O\n0.787432 0.475933 0.082494 O\n0.787474 0.564684 0.802406 O\n0.993808 0.255824 0.351640 O\n0.040690 0.972088 0.489826 O\n0.158360 0.853530 0.772296 O\n0.151813 0.467162 0.883289 O\n0.137686 0.612073 0.157345 O\n0.006192 0.755823 0.648360 O\n0.212568 0.975934 0.917506 O\n0.212527 0.064685 0.197594 O\n0.361653 0.923411 0.656294 O\n0.287731 0.471201 0.697297 O\n0.286796 0.561416 0.417443 O\n0.348469 0.069690 0.383573 O\n0.638348 0.423412 0.343706 O\n0.344153 0.682795 0.272408 O\n0.459915 0.564835 0.989548 O\n0.507014 0.279619 0.852007 O\n0.492985 0.779618 0.147993 O\n0.540086 0.064834 0.010452 O\n0.655847 0.182794 0.727592 O\n0.657699 0.781023 0.457035 O\n0.651530 0.569689 0.616427 O\n0.713204 0.061415 0.582557 O\n0.712270 0.971201 0.302703 O\n0.342300 0.281022 0.542965 O\n",
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"elements": [
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],
"chemical_system": "Li-Mo-O-P",
"density": 3.7966651430316043,
"density_atomic": 0.07668427070457559,
"volume": 625.9432287609399,
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"formula_full": "Li4 Mo8 P4 O32",
"formula_reduced": "LiMo2PO8",
"formula_anonymous": "ABC2D8",
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"spacegroup": 19
},
{
"id": "mp-1079641",
"created_at": "2022-09-04T14:42:50.507758Z",
"structure_string": "Ti3 Cr3 As3\n1.0\n3.312519 -5.737450 0.000000\n3.312519 5.737450 0.000000\n0.000000 0.000000 3.331757\nTi Cr As\n3 3 3\ndirect\n0.404790 0.404790 0.500000 Ti\n0.595210 0.000000 0.500000 Ti\n0.000000 0.595210 0.500000 Ti\n0.742621 0.742621 0.000000 Cr\n0.257379 0.000000 0.000000 Cr\n0.000000 0.257379 0.000000 Cr\n0.666667 0.333333 0.000000 As\n0.333333 0.666667 0.000000 As\n0.000000 0.000000 0.500000 As\n",
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"elements": [
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],
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"density": 6.875323844462377,
"density_atomic": 0.07106600516448838,
"volume": 126.64282984767084,
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"formula_full": "Ti3 Cr3 As3",
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"formula_anonymous": "ABC",
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"spacegroup": 189
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{
"id": "mp-1233692",
"created_at": "2022-09-04T14:42:19.825922Z",
"structure_string": "Ba2 Mg1 Mo4 P8 O28\n1.0\n7.843809 0.247456 1.607461\n0.149762 7.846283 1.607461\n0.311684 0.315590 10.498644\nBa Mg Mo P O\n2 1 4 8 28\ndirect\n0.006817 0.472030 0.046485 Ba\n0.527969 0.993183 0.453516 Ba\n0.096273 0.903727 0.750000 Mg\n0.986714 0.989825 0.482083 Mo\n0.010174 0.013286 0.017917 Mo\n0.445517 0.554484 0.250000 Mo\n0.547572 0.452429 0.750000 Mo\n0.798811 0.721950 0.282188 P\n0.278051 0.201190 0.217813 P\n0.199735 0.271069 0.726602 P\n0.728931 0.800265 0.773399 P\n0.727929 0.363499 0.438776 P\n0.636501 0.272072 0.061224 P\n0.255851 0.628559 0.557957 P\n0.371441 0.744150 0.942043 P\n0.926834 0.762115 0.146604 O\n0.237885 0.073167 0.353395 O\n0.073899 0.257627 0.862610 O\n0.742372 0.926101 0.637390 O\n0.610000 0.741103 0.269187 O\n0.258896 0.390000 0.230814 O\n0.387595 0.266845 0.732905 O\n0.733155 0.612405 0.767095 O\n0.823557 0.819376 0.383002 O\n0.180625 0.176442 0.116997 O\n0.170547 0.134278 0.653630 O\n0.865722 0.829453 0.846369 O\n0.840738 0.515388 0.329742 O\n0.484612 0.159262 0.170259 O\n0.357709 0.731835 0.089746 O\n0.268165 0.642292 0.410254 O\n0.618083 0.275068 0.920536 O\n0.724931 0.381918 0.579464 O\n0.366675 0.573571 0.899102 O\n0.426429 0.633324 0.600897 O\n0.628575 0.450872 0.096226 O\n0.152977 0.460743 0.641849 O\n0.215913 0.858619 0.900155 O\n0.141381 0.784087 0.599845 O\n0.799894 0.177172 0.097132 O\n0.822827 0.200106 0.402867 O\n0.539257 0.847023 0.858151 O\n0.549128 0.371425 0.403773 O\n",
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{
"id": "mp-770961",
"created_at": "2022-09-04T14:46:35.463217Z",
"structure_string": "Li4 Ti2 Mn4 O10\n1.0\n7.602807 2.654821 0.000000\n-7.602807 2.654821 0.000000\n0.000000 1.859215 4.995321\nLi Ti Mn O\n4 2 4 10\ndirect\n0.099060 0.900940 0.000000 Li\n0.503425 0.496575 0.000000 Li\n0.601439 0.398561 0.500000 Li\n0.793256 0.206744 0.500000 Li\n0.687195 0.312805 0.000000 Ti\n0.996539 0.003461 0.500000 Ti\n0.902364 0.097636 0.000000 Mn\n0.298571 0.701429 0.000000 Mn\n0.197059 0.802941 0.500000 Mn\n0.402477 0.597523 0.500000 Mn\n0.841494 0.639669 0.758227 O\n0.670141 0.847502 0.737028 O\n0.476186 0.076345 0.776555 O\n0.923655 0.523814 0.223445 O\n0.034855 0.447090 0.760541 O\n0.223670 0.217098 0.721572 O\n0.360331 0.158506 0.241773 O\n0.782902 0.776330 0.278428 O\n0.552910 0.965145 0.239459 O\n0.152498 0.329859 0.262972 O\n",
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"formula_full": "Li4 Ti2 Mn4 O10",
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{
"id": "mp-1221302",
"created_at": "2022-09-04T14:47:19.271210Z",
"structure_string": "Na2 Zr4 As3 P3 O24\n1.0\n-4.567693 -7.911476 0.000000\n9.135386 0.000000 0.000000\n0.000000 -5.274317 7.795863\nNa Zr As P O\n2 4 3 3 24\ndirect\n0.997018 0.498509 0.504472 Na\n0.002982 0.001491 0.995528 Na\n0.281325 0.640663 0.078012 Zr\n0.296140 0.148070 0.555791 Zr\n0.703860 0.351930 0.944209 Zr\n0.718675 0.859337 0.421988 Zr\n0.500000 0.039376 0.750000 As\n0.789376 0.750000 0.750000 As\n0.210624 0.460624 0.750000 As\n0.209920 0.250000 0.250000 P\n0.790080 0.540080 0.250000 P\n0.500000 0.959920 0.250000 P\n0.344379 0.784318 0.243421 O\n0.196518 0.412200 0.243421 O\n0.972261 0.560061 0.243421 O\n0.990635 0.928609 0.741132 O\n0.196842 0.268233 0.741132 O\n0.330259 0.062026 0.741132 O\n0.669741 0.231767 0.758868 O\n0.803158 0.571391 0.758868 O\n0.009365 0.437974 0.758868 O\n0.027739 0.087800 0.256579 O\n0.803482 0.715682 0.256579 O\n0.655621 0.939939 0.256579 O\n0.359686 0.866642 0.931193 O\n0.575764 0.709122 0.931193 O\n0.202165 0.493044 0.931193 O\n0.208674 0.209918 0.410888 O\n0.590356 0.380438 0.410888 O\n0.379194 0.998756 0.410888 O\n0.620806 0.119562 0.089112 O\n0.409644 0.290082 0.089112 O\n0.791326 0.501244 0.089112 O\n0.797835 0.790878 0.568807 O\n0.424236 0.633358 0.568807 O\n0.640314 0.006956 0.568807 O\n",
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},
{
"id": "mp-1245638",
"created_at": "2022-09-04T14:43:58.685653Z",
"structure_string": "Mn2 Al4 N6\n1.0\n5.569761 0.020793 0.000000\n-2.765663 4.791660 0.000000\n0.000000 0.000000 4.969972\nMn Al N\n2 4 6\ndirect\n0.000000 0.659374 0.488732 Mn\n0.000000 0.340626 0.988732 Mn\n0.340604 0.332016 0.489722 Al\n0.659396 0.991412 0.489722 Al\n0.659396 0.667984 0.989722 Al\n0.340604 0.008588 0.989722 Al\n0.347431 0.336309 0.871681 N\n0.652569 0.988877 0.871681 N\n0.652569 0.663691 0.371681 N\n0.347431 0.011123 0.371681 N\n0.000000 0.685767 0.876461 N\n0.000000 0.314233 0.376461 N\n",
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"formula_full": "Mn2 Al4 N6",
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