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{
"id": "mp-1222969",
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{
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{
"id": "mp-27132",
"created_at": "2022-09-04T14:45:18.896562Z",
"structure_string": "Zr4 P4 O18\n1.0\n3.373042 -4.399105 0.000000\n3.373042 4.399105 0.000000\n0.000000 0.000000 12.036674\nZr P O\n4 4 18\ndirect\n0.706108 0.293892 0.936968 Zr\n0.793892 0.206108 0.436968 Zr\n0.293892 0.706108 0.063032 Zr\n0.206108 0.793892 0.563032 Zr\n0.606745 0.393255 0.646611 P\n0.893255 0.106745 0.146611 P\n0.393255 0.606745 0.353389 P\n0.106745 0.893255 0.853389 P\n0.437233 0.562767 0.623602 O\n0.062767 0.937233 0.123602 O\n0.562767 0.437233 0.376398 O\n0.937233 0.062767 0.876398 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.138751 0.861249 0.729343 O\n0.361249 0.638751 0.229343 O\n0.365001 0.984477 0.915154 O\n0.134999 0.515523 0.415154 O\n0.984477 0.365001 0.084846 O\n0.515523 0.134999 0.584846 O\n0.634999 0.015523 0.084846 O\n0.865001 0.484477 0.584846 O\n0.015523 0.634999 0.915154 O\n0.484477 0.865001 0.415154 O\n0.638751 0.361249 0.770657 O\n0.861249 0.138751 0.270657 O\n",
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"formula_full": "Zr4 P4 O18",
"formula_reduced": "Zr2P2O9",
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"spacegroup": 64
},
{
"id": "mp-999545",
"created_at": "2022-09-04T14:46:18.719040Z",
"structure_string": "Mn3 Fe1\n1.0\n5.060025 0.000000 0.000000\n0.000000 2.536337 0.000000\n0.000000 0.000000 3.512914\nMn Fe\n3 1\ndirect\n0.500000 0.000000 0.000000 Mn\n0.752784 0.500000 0.500000 Mn\n0.247216 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n",
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{
"id": "mp-1227949",
"created_at": "2022-09-04T14:43:45.271596Z",
"structure_string": "Ba2 La6 Ti2 Cr6 O24\n1.0\n2.808948 1.621758 4.586921\n-5.584292 -3.224139 4.559682\n2.768150 -11.242902 2.279858\nBa La Ti Cr O\n2 6 2 6 24\ndirect\n0.500010 0.250012 0.999992 Ba\n0.500002 0.749995 0.999994 Ba\n0.500027 0.000006 0.500011 La\n0.500014 0.500024 0.499987 La\n0.999976 0.121779 0.256470 La\n0.999998 0.621762 0.256469 La\n0.999986 0.878236 0.743517 La\n0.000021 0.378270 0.743541 La\n0.000000 0.500005 0.000000 Ti\n0.000000 0.000001 0.999998 Ti\n0.000004 0.250000 0.500001 Cr\n0.500003 0.874127 0.251740 Cr\n0.499999 0.625869 0.748264 Cr\n0.000004 0.750000 0.499999 Cr\n0.500000 0.374120 0.251739 Cr\n0.499992 0.125881 0.748256 Cr\n0.999986 0.999995 0.500004 O\n0.000008 0.499999 0.500003 O\n0.999990 0.250001 0.999996 O\n0.999989 0.749995 0.999995 O\n0.500011 0.880711 0.738573 O\n0.499995 0.380724 0.738569 O\n0.500011 0.119280 0.261433 O\n0.500009 0.619278 0.261435 O\n0.248835 0.812177 0.375661 O\n0.248843 0.312166 0.375665 O\n0.751152 0.187819 0.624336 O\n0.751163 0.687822 0.624343 O\n0.248840 0.687852 0.624340 O\n0.248824 0.187816 0.624348 O\n0.751168 0.312161 0.375663 O\n0.751154 0.812147 0.375667 O\n0.235696 0.064969 0.870033 O\n0.235679 0.564978 0.870027 O\n0.764310 0.935022 0.129969 O\n0.764318 0.435011 0.129968 O\n0.764302 0.564983 0.870032 O\n0.764300 0.064991 0.870033 O\n0.235687 0.435015 0.129965 O\n0.235693 0.935001 0.129965 O\n",
"nsites": 40,
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"formula_full": "Ba2 La6 Ti2 Cr6 O24",
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"spacegroup": 47
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{
"id": "mp-1220644",
"created_at": "2022-09-04T14:42:29.294675Z",
"structure_string": "Nd2 Mn22 C3\n1.0\n0.028530 0.000000 6.450976\n-5.002928 4.924961 3.203419\n-5.031458 -4.924961 -3.247557\nNd Mn C\n2 22 3\ndirect\n0.374804 0.748362 0.248362 Nd\n0.625196 0.251638 0.751638 Nd\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.130359 0.249709 0.749709 Mn\n0.869641 0.750291 0.250291 Mn\n0.176238 0.177685 0.417761 Mn\n0.436162 0.917761 0.677685 Mn\n0.853321 0.822834 0.920706 Mn\n0.255449 0.420706 0.322834 Mn\n0.186177 0.574755 0.828668 Mn\n0.432264 0.328668 0.074755 Mn\n0.849407 0.087838 0.172552 Mn\n0.264693 0.672552 0.587838 Mn\n0.823762 0.822315 0.582239 Mn\n0.563838 0.082239 0.322315 Mn\n0.146679 0.177166 0.079294 Mn\n0.744551 0.579294 0.677166 Mn\n0.813823 0.425245 0.171332 Mn\n0.567736 0.671332 0.925245 Mn\n0.150593 0.912162 0.827448 Mn\n0.735307 0.327448 0.412162 Mn\n0.500000 0.500000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.500000 0.000000 0.500000 C\n",
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{
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{
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"created_at": "2022-09-04T14:42:41.398628Z",
"structure_string": "Ta2 Se2 N2\n1.0\n3.647561 0.000000 0.000000\n0.000000 3.647561 0.000000\n0.000000 0.000000 6.379896\nTa Se N\n2 2 2\ndirect\n0.500000 0.000000 0.172940 Ta\n0.000000 0.500000 0.827060 Ta\n0.500000 0.000000 0.620034 Se\n0.000000 0.500000 0.379966 Se\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n",
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{
"id": "mp-1245829",
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"structure_string": "Mg1 Mn10 N8\n1.0\n7.566893 -0.021475 0.290235\n1.107596 3.920075 0.000000\n1.671797 -0.472358 6.402623\nMg Mn N\n1 10 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.434669 0.782666 0.823180 Mn\n0.565331 0.217334 0.176820 Mn\n0.083516 0.958243 0.782097 Mn\n0.916484 0.041757 0.217903 Mn\n0.640906 0.679547 0.420953 Mn\n0.359094 0.320453 0.579047 Mn\n0.804141 0.597930 0.964693 Mn\n0.195859 0.402070 0.035307 Mn\n0.299647 0.850177 0.287097 Mn\n0.700353 0.149823 0.712903 Mn\n0.197725 0.901138 0.045996 N\n0.802275 0.098862 0.954004 N\n0.351746 0.824126 0.571818 N\n0.648254 0.175874 0.428182 N\n0.708005 0.645997 0.708139 N\n0.291995 0.354003 0.291861 N\n0.904217 0.547891 0.222770 N\n0.095783 0.452109 0.777230 N\n",
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{
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{
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"created_at": "2022-09-04T14:43:50.461586Z",
"structure_string": "Na6 W24 O64\n1.0\n17.876940 0.000000 0.000000\n0.000000 17.876940 0.000000\n0.000000 0.000000 3.888028\nNa W O\n6 24 64\ndirect\n0.500000 0.000000 0.577494 Na\n0.428087 0.265855 0.545928 Na\n0.734145 0.428087 0.545928 Na\n0.000000 0.500000 0.577494 Na\n0.265855 0.571913 0.545928 Na\n0.571913 0.734145 0.545928 Na\n0.363594 0.067307 0.074040 W\n0.141804 0.072877 0.068207 W\n0.748321 0.078953 0.071004 W\n0.927123 0.141804 0.068207 W\n0.567434 0.145526 0.076015 W\n0.264796 0.250655 0.072620 W\n0.078953 0.251679 0.071004 W\n0.749345 0.264796 0.072620 W\n0.559913 0.359680 0.079739 W\n0.932693 0.363594 0.074040 W\n0.145526 0.432566 0.076015 W\n0.359680 0.440087 0.079739 W\n0.640320 0.559913 0.079739 W\n0.854474 0.567434 0.076015 W\n0.067307 0.636406 0.074040 W\n0.440087 0.640320 0.079739 W\n0.250655 0.735204 0.072620 W\n0.921047 0.748321 0.071004 W\n0.735204 0.749345 0.072620 W\n0.432566 0.854474 0.076015 W\n0.072877 0.858196 0.068207 W\n0.251679 0.921047 0.071004 W\n0.858196 0.927123 0.068207 W\n0.636406 0.932693 0.074040 W\n0.252440 0.035496 0.070903 O\n0.631657 0.046922 0.073947 O\n0.867025 0.041913 0.068706 O\n0.367143 0.066910 0.574129 O\n0.141102 0.072909 0.568696 O\n0.748259 0.079410 0.571028 O\n0.478091 0.087046 0.075727 O\n0.927091 0.141102 0.568696 O\n0.041913 0.132975 0.068706 O\n0.566409 0.144886 0.576006 O\n0.816078 0.173496 0.070645 O\n0.342564 0.177778 0.074673 O\n0.677048 0.175762 0.073545 O\n0.173496 0.183922 0.070645 O\n0.530248 0.250253 0.079529 O\n0.964503 0.252440 0.070903 O\n0.079410 0.251741 0.571028 O\n0.263933 0.249971 0.573377 O\n0.750029 0.263933 0.573377 O\n0.175762 0.322952 0.073545 O\n0.666703 0.330434 0.077465 O\n0.330434 0.333297 0.077465 O\n0.822222 0.342564 0.074673 O\n0.558858 0.357050 0.580038 O\n0.933090 0.367143 0.574129 O\n0.046922 0.368343 0.073947 O\n0.459090 0.396742 0.081889 O\n0.144886 0.433591 0.576006 O\n0.357050 0.441142 0.580038 O\n0.603258 0.459090 0.081889 O\n0.250253 0.469752 0.079529 O\n0.912954 0.478091 0.075727 O\n0.087046 0.521909 0.075727 O\n0.749747 0.530248 0.079529 O\n0.396742 0.540910 0.081889 O\n0.642950 0.558858 0.580038 O\n0.855114 0.566409 0.576006 O\n0.540910 0.603258 0.081889 O\n0.953078 0.631657 0.073947 O\n0.066910 0.632857 0.574129 O\n0.441142 0.642950 0.580038 O\n0.177778 0.657436 0.074673 O\n0.669566 0.666703 0.077465 O\n0.333297 0.669566 0.077465 O\n0.824238 0.677048 0.073545 O\n0.249971 0.736067 0.573377 O\n0.736067 0.750029 0.573377 O\n0.920590 0.748259 0.571028 O\n0.035496 0.747560 0.070903 O\n0.469752 0.749747 0.079529 O\n0.826504 0.816078 0.070645 O\n0.322952 0.824238 0.073545 O\n0.657436 0.822222 0.074673 O\n0.183922 0.826504 0.070645 O\n0.433591 0.855114 0.576006 O\n0.958087 0.867025 0.068706 O\n0.072909 0.858898 0.568696 O\n0.521909 0.912954 0.075727 O\n0.251741 0.920590 0.571028 O\n0.858898 0.927091 0.568696 O\n0.632857 0.933090 0.574129 O\n0.132975 0.958087 0.068706 O\n0.368343 0.953078 0.073947 O\n0.747560 0.964503 0.070903 O\n",
"nsites": 94,
"nelements": 3,
"elements": [
"Na",
"W",
"O"
],
"chemical_system": "Na-O-W",
"density": 7.449120583723153,
"density_atomic": 0.07565055258596393,
"volume": 1242.5553652524225,
"volume_molar": 7.960471608131172,
"formula_full": "Na6 W24 O64",
"formula_reduced": "Na3(W3O8)4",
"formula_anonymous": "A3B12C32",
"energy": -833.8409278299999,
"energy_per_atom": -8.870648168404255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -683.36092783,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0004409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.537000Z",
"spacegroup": 75
},
{
"id": "mp-1209311",
"created_at": "2022-09-04T14:44:15.002817Z",
"structure_string": "Rb2 Gd2 Mo4 O16\n1.0\n5.302112 5.437315 0.000000\n-5.302112 5.437315 0.000000\n0.000000 5.132052 5.887846\nRb Gd Mo O\n2 2 4 16\ndirect\n0.199102 0.800898 0.750000 Rb\n0.800898 0.199102 0.250000 Rb\n0.770538 0.229462 0.750000 Gd\n0.229462 0.770538 0.250000 Gd\n0.694475 0.696070 0.762639 Mo\n0.305525 0.303930 0.237361 Mo\n0.303930 0.305525 0.737361 Mo\n0.696070 0.694475 0.262639 Mo\n0.615698 0.764501 0.562374 O\n0.384302 0.235499 0.437626 O\n0.235499 0.384302 0.937626 O\n0.764501 0.615698 0.062374 O\n0.383301 0.070315 0.872693 O\n0.616699 0.929685 0.127307 O\n0.929685 0.616699 0.627307 O\n0.070315 0.383301 0.372693 O\n0.583544 0.368315 0.971466 O\n0.416456 0.631685 0.028534 O\n0.631685 0.416456 0.528534 O\n0.368315 0.583544 0.471466 O\n0.792583 0.949733 0.692148 O\n0.207417 0.050267 0.307852 O\n0.050267 0.207417 0.807852 O\n0.949733 0.792583 0.192148 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Gd",
"Mo",
"O"
],
"chemical_system": "Gd-Mo-O-Rb",
"density": 5.503685240161628,
"density_atomic": 0.07069544177003606,
"volume": 339.4844052049236,
"volume_molar": 8.518428641537193,
"formula_full": "Rb2 Gd2 Mo4 O16",
"formula_reduced": "RbGd(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -212.89687103,
"energy_per_atom": -8.870702959583333,
"energy_above_hull": null,
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"formation_energy": null,
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"band_gap": 3.1212,
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"updated_at": "2021-11-28T01:36:31.070000Z",
"spacegroup": 15
}
]
}