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{
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{
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{
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"structure_string": "Ba7 Ca2 Mn3 V2 O20\n1.0\n5.830107 -0.000417 16.715417\n2.831068 5.096588 16.715417\n-0.000709 -0.000417 17.702975\nBa Ca Mn V O\n7 2 3 2 20\ndirect\n0.611669 0.611669 0.611669 Ba\n0.388331 0.388331 0.388331 Ba\n0.854103 0.854103 0.854103 Ba\n0.000000 0.000000 0.000000 Ba\n0.145897 0.145897 0.145897 Ba\n0.773896 0.773896 0.773896 Ba\n0.226104 0.226104 0.226104 Ba\n0.074650 0.074650 0.074650 Ca\n0.925350 0.925350 0.925350 Ca\n0.450556 0.450556 0.450556 Mn\n0.549444 0.549444 0.549444 Mn\n0.500000 0.500000 0.500000 Mn\n0.697052 0.697052 0.697052 V\n0.302948 0.302948 0.302948 V\n0.185003 0.622553 0.622553 O\n0.263331 0.721905 0.721905 O\n0.664358 0.664358 0.664358 O\n0.278095 0.278095 0.736669 O\n0.389541 0.868274 0.868274 O\n0.610459 0.131726 0.131726 O\n0.622553 0.622553 0.185003 O\n0.131726 0.610459 0.131726 O\n0.335642 0.335642 0.335642 O\n0.868274 0.868274 0.389541 O\n0.278095 0.736669 0.278095 O\n0.721905 0.263331 0.721905 O\n0.736669 0.278095 0.278095 O\n0.131726 0.131726 0.610459 O\n0.377447 0.814997 0.377447 O\n0.814997 0.377447 0.377447 O\n0.377447 0.377447 0.814997 O\n0.721905 0.721905 0.263331 O\n0.868274 0.389541 0.868274 O\n0.622553 0.185003 0.622553 O\n",
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"formula_full": "Ba7 Ca2 Mn3 V2 O20",
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{
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"structure_string": "Sr1 Al4 Si2 N8 O1\n1.0\n-2.608740 4.246157 5.114085\n2.608740 -4.246157 5.114085\n2.608740 4.246157 -5.114085\nSr Al Si N O\n1 4 2 8 1\ndirect\n0.500000 0.224761 0.724761 Sr\n0.639852 0.412595 0.391050 Al\n0.360148 0.751198 0.772743 Al\n0.978455 0.751198 0.391050 Al\n0.021545 0.412595 0.772743 Al\n0.158287 0.239974 0.081687 Si\n0.841713 0.923400 0.081687 Si\n0.616965 0.704670 0.761079 N\n0.383035 0.144113 0.087705 N\n0.056408 0.144113 0.761079 N\n0.943592 0.704670 0.087705 N\n0.271447 0.539832 0.811280 N\n0.728553 0.539832 0.268385 N\n0.189268 0.595870 0.406602 N\n0.810732 0.217334 0.406602 N\n0.000000 0.026542 0.026542 O\n",
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],
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"density": 2.783012454755402,
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"formula_full": "Sr1 Al4 Si2 N8 O1",
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},
{
"id": "mp-1104566",
"created_at": "2022-09-04T14:43:01.266403Z",
"structure_string": "Pr1 Mn4 Co8\n1.0\n0.000000 0.000000 4.542413\n-4.249775 4.249775 2.271207\n-4.249775 -4.249775 2.271207\nPr Mn Co\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.360963 0.639037 Co\n0.000000 0.639037 0.360963 Co\n0.639037 0.360963 0.360963 Co\n0.360963 0.639037 0.639037 Co\n0.500000 0.766599 0.233401 Co\n0.500000 0.233401 0.766599 Co\n0.733401 0.766599 0.766599 Co\n0.266599 0.233401 0.233401 Co\n",
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"density": 8.421498632175114,
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"volume": 164.07729535519428,
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"formula_full": "Pr1 Mn4 Co8",
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{
"id": "mp-662815",
"created_at": "2022-09-04T14:43:11.760077Z",
"structure_string": "Mn6 Ga12 S24\n1.0\n6.444419 0.000000 0.000000\n-2.329573 12.176838 0.000000\n-2.053081 -6.088405 11.376931\nMn Ga S\n6 12 24\ndirect\n0.463597 0.216415 0.433999 Mn\n0.119791 0.869389 0.740000 Mn\n0.536403 0.783585 0.566001 Mn\n0.705329 0.956889 0.912443 Mn\n0.294671 0.043111 0.087557 Mn\n0.880209 0.130611 0.260000 Mn\n0.293428 0.671963 0.919357 Ga\n0.453880 0.833127 0.252181 Ga\n0.300874 0.417519 0.250820 Ga\n0.706572 0.328037 0.080643 Ga\n0.034144 0.887255 0.402468 Ga\n0.129437 0.246067 0.918467 Ga\n0.965856 0.112745 0.597532 Ga\n0.872426 0.518240 0.402289 Ga\n0.127574 0.481760 0.597711 Ga\n0.546120 0.166873 0.747819 Ga\n0.699126 0.582481 0.749180 Ga\n0.870563 0.753933 0.081533 Ga\n0.746673 0.743425 0.237414 S\n0.253327 0.256575 0.762586 S\n0.426632 0.414045 0.603215 S\n0.670931 0.150193 0.088203 S\n0.596104 0.591030 0.918165 S\n0.079638 0.059969 0.910521 S\n0.010684 0.508027 0.764342 S\n0.256106 0.238607 0.263779 S\n0.824852 0.325679 0.918081 S\n0.989316 0.491973 0.235658 S\n0.917053 0.911749 0.569064 S\n0.920362 0.940031 0.089479 S\n0.082947 0.088251 0.430936 S\n0.403896 0.408970 0.081835 S\n0.329069 0.849807 0.911797 S\n0.845436 0.345334 0.433138 S\n0.573368 0.585955 0.396785 S\n0.496520 0.975165 0.736200 S\n0.324697 0.810494 0.397006 S\n0.503480 0.024835 0.263800 S\n0.743894 0.761393 0.736221 S\n0.154564 0.654666 0.566862 S\n0.175148 0.674321 0.081919 S\n0.675303 0.189506 0.602994 S\n",
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"formula_full": "Mn6 Ga12 S24",
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{
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"structure_string": "Mn2 Nb2 H16 O10 F10\n1.0\n10.689084 0.000000 0.000000\n0.000000 5.727942 0.000000\n0.000000 2.382088 7.327329\nMn Nb H O F\n2 2 16 10 10\ndirect\n0.500411 0.499173 0.251552 Mn\n0.000411 0.500827 0.748448 Mn\n0.502928 0.980083 0.770798 Nb\n0.002928 0.019917 0.229202 Nb\n0.636627 0.253663 0.048823 H\n0.136627 0.746337 0.951177 H\n0.363648 0.747448 0.451167 H\n0.863648 0.252552 0.548833 H\n0.350353 0.292234 0.031781 H\n0.850353 0.707766 0.968219 H\n0.649414 0.707843 0.468419 H\n0.149414 0.292157 0.531581 H\n0.721107 0.257353 0.215052 H\n0.221107 0.742647 0.784948 H\n0.278743 0.741750 0.285874 H\n0.778743 0.258250 0.714126 H\n0.272463 0.281940 0.206761 H\n0.772463 0.718060 0.793239 H\n0.727760 0.717601 0.294187 H\n0.227760 0.282399 0.705813 H\n0.633654 0.250748 0.176964 O\n0.133654 0.749252 0.823036 O\n0.366326 0.747873 0.323572 O\n0.866326 0.252127 0.676428 O\n0.338066 0.375218 0.124824 O\n0.838066 0.624782 0.875176 O\n0.661946 0.624343 0.375863 O\n0.161946 0.375657 0.624137 O\n0.533378 0.765597 0.989040 O\n0.033378 0.234403 0.010960 O\n0.358255 0.140062 0.853588 F\n0.858255 0.859938 0.146412 F\n0.641264 0.863308 0.644613 F\n0.141264 0.136692 0.355387 F\n0.618187 0.234917 0.807300 F\n0.118187 0.765083 0.192700 F\n0.381708 0.769903 0.690348 F\n0.881708 0.230097 0.309652 F\n0.465799 0.233868 0.511868 F\n0.965799 0.766132 0.488132 F\n",
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"formula_full": "Mn2 Nb2 H16 O10 F10",
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{
"id": "mp-1521252",
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"structure_string": "Ba1 Ca1 Hf1 W1 O6\n1.0\n0.000000 -4.131761 -4.131761\n4.131761 -0.000000 -4.131761\n4.131761 -4.131761 -0.000000\nBa Ca Hf W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 W\n0.749482 0.250518 0.250518 O\n0.250518 0.749482 0.749482 O\n0.749482 0.250518 0.749482 O\n0.250518 0.749482 0.250518 O\n0.749482 0.749482 0.250518 O\n0.250518 0.250518 0.749482 O\n",
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"volume_molar": 8.495451678965615,
"formula_full": "Ba1 Ca1 Hf1 W1 O6",
"formula_reduced": "BaCaHfWO6",
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{
"id": "mp-779064",
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"structure_string": "Li16 Fe4 O4 F20\n1.0\n-2.628204 4.499148 0.004206\n-7.665270 -4.475869 -0.000383\n3.311320 3.131177 9.564125\nLi Fe O F\n16 4 4 20\ndirect\n0.900712 0.688093 0.737636 Li\n0.400767 0.188027 0.737565 Li\n0.650733 0.799596 0.237635 Li\n0.150726 0.299636 0.237658 Li\n0.607660 0.451289 0.248034 Li\n0.107636 0.951296 0.248080 Li\n0.857644 0.046808 0.748019 Li\n0.357633 0.546843 0.748033 Li\n0.768041 0.423915 0.504790 Li\n0.268173 0.923912 0.504778 Li\n0.518141 0.830848 0.004790 Li\n0.018084 0.330826 0.004784 Li\n0.876812 0.383035 0.754414 Li\n0.376856 0.883030 0.754395 Li\n0.626913 0.121461 0.254414 Li\n0.126979 0.621454 0.254359 Li\n0.232299 0.271180 0.509330 Fe\n0.982636 0.988105 0.009312 Fe\n0.732562 0.771234 0.509410 Fe\n0.482525 0.488090 0.009344 Fe\n0.060083 0.464230 0.629447 O\n0.560189 0.964147 0.629389 O\n0.810096 0.915152 0.129420 O\n0.310015 0.415099 0.129408 O\n0.213883 0.414369 0.872130 F\n0.713952 0.914393 0.872177 F\n0.963883 0.207927 0.372181 F\n0.463966 0.707892 0.372149 F\n0.844833 0.227797 0.125791 F\n0.344789 0.727760 0.125781 F\n0.094750 0.147906 0.625724 F\n0.594770 0.647905 0.625714 F\n0.640914 0.589879 0.874841 F\n0.140977 0.089905 0.874840 F\n0.390964 0.035010 0.374842 F\n0.891051 0.534984 0.374816 F\n0.445890 0.335359 0.366937 F\n0.945967 0.835324 0.366913 F\n0.695792 0.281585 0.866796 F\n0.195869 0.781617 0.866834 F\n0.542925 0.319499 0.617447 F\n0.043028 0.819493 0.617454 F\n0.292990 0.047732 0.117438 F\n0.792884 0.547669 0.117368 F\n",
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{
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"structure_string": "Zr4 Cr4 Ag4 S16\n1.0\n7.437443 0.051589 0.022070\n0.051589 7.437443 0.022070\n0.036920 0.036920 10.536334\nZr Cr Ag S\n4 4 4 16\ndirect\n0.001529 0.239409 0.622984 Zr\n0.739409 0.001529 0.372984 Zr\n0.501529 0.739409 0.122984 Zr\n0.239409 0.501529 0.872984 Zr\n0.003012 0.749455 0.624042 Cr\n0.749455 0.503012 0.874042 Cr\n0.249455 0.003012 0.374042 Cr\n0.503012 0.249455 0.124042 Cr\n0.011792 0.996329 0.004412 Ag\n0.511792 0.496329 0.504412 Ag\n0.496329 0.011792 0.754412 Ag\n0.996329 0.511792 0.254412 Ag\n0.005034 0.226259 0.380593 S\n0.772043 0.986446 0.617761 S\n0.013348 0.778522 0.392975 S\n0.732419 0.484401 0.107233 S\n0.486446 0.772043 0.367761 S\n0.278522 0.013348 0.142975 S\n0.484401 0.232419 0.357233 S\n0.726259 0.005034 0.130593 S\n0.505034 0.726259 0.880593 S\n0.272043 0.486446 0.117761 S\n0.513348 0.278522 0.892975 S\n0.232419 0.984401 0.607233 S\n0.986446 0.272043 0.867761 S\n0.778522 0.513348 0.642975 S\n0.984401 0.732419 0.857233 S\n0.226259 0.505034 0.630593 S\n",
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"elements": [
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"Ag",
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],
"chemical_system": "Ag-Cr-S-Zr",
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"density_atomic": 0.04804531740368825,
"volume": 582.7831204597381,
"volume_molar": 12.53429279985921,
"formula_full": "Zr4 Cr4 Ag4 S16",
"formula_reduced": "ZrCrAgS4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:36:05.823000Z",
"spacegroup": 46
},
{
"id": "mp-1193176",
"created_at": "2022-09-04T14:43:06.085838Z",
"structure_string": "Lu6 Mn23\n1.0\n0.000000 5.923661 5.923661\n5.923661 0.000000 5.923661\n5.923661 5.923661 0.000000\nLu Mn\n6 23\ndirect\n0.703685 0.703685 0.296315 Lu\n0.296315 0.703685 0.296315 Lu\n0.703685 0.296315 0.296315 Lu\n0.296315 0.296315 0.703685 Lu\n0.703685 0.296315 0.703685 Lu\n0.296315 0.703685 0.703685 Lu\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.878556 0.878556 0.364332 Mn\n0.878556 0.364332 0.878556 Mn\n0.364332 0.878556 0.878556 Mn\n0.878556 0.878556 0.878556 Mn\n0.121444 0.121444 0.635668 Mn\n0.121444 0.635668 0.121444 Mn\n0.635668 0.121444 0.121444 Mn\n0.121444 0.121444 0.121444 Mn\n0.676511 0.676511 0.970467 Mn\n0.676511 0.970467 0.676511 Mn\n0.970467 0.676511 0.676511 Mn\n0.676511 0.676511 0.676511 Mn\n0.323489 0.323489 0.029533 Mn\n0.323489 0.029533 0.323489 Mn\n0.029533 0.323489 0.323489 Mn\n0.323489 0.323489 0.323489 Mn\n",
"nsites": 29,
"nelements": 2,
"elements": [
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],
"chemical_system": "Lu-Mn",
"density": 9.240488517472482,
"density_atomic": 0.06975854475514814,
"volume": 415.71968139229017,
"volume_molar": 8.632835993264566,
"formula_full": "Lu6 Mn23",
"formula_reduced": "Lu6Mn23",
"formula_anonymous": "A6B23",
"energy": -239.07694235,
"energy_per_atom": -8.244032494827586,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -239.07694235,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:54.756000Z",
"spacegroup": 225
},
{
"id": "mp-1095781",
"created_at": "2022-09-04T14:43:01.198516Z",
"structure_string": "Ba2 Mg1 In1\n1.0\n-7.119667 7.256252 9.501031\n7.119667 -7.256252 9.501031\n7.119667 7.256252 -9.501031\nBa Mg In\n2 1 1\ndirect\n0.732615 0.000000 0.732615 Ba\n0.267385 0.000000 0.267385 Ba\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 In\n",
"nsites": 4,
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"elements": [
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"Mg",
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],
"chemical_system": "Ba-In-Mg",
"density": 0.3499553839748595,
"density_atomic": 0.002037310515320815,
"volume": 1963.3727749989648,
"volume_molar": 295.5926803848893,
"formula_full": "Ba2 Mg1 In1",
"formula_reduced": "Ba2MgIn",
"formula_anonymous": "ABC2",
"energy": -3.14161037,
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"energy_uncorrected": -3.14161037,
"band_gap": 0.0,
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"total_magnetization": 2.3671317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.673000Z",
"spacegroup": 71
}
]
}