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{
"id": "mp-1041720",
"created_at": "2022-09-04T14:48:28.834064Z",
"structure_string": "Mg2 Fe4 O8\n1.0\n1.466340 -4.875525 0.000000\n1.466340 4.875525 0.000000\n0.000000 0.000000 9.964970\nMg Fe O\n2 4 8\ndirect\n0.387472 0.612528 0.750000 Mg\n0.612528 0.387472 0.250000 Mg\n0.132058 0.867942 0.574685 Fe\n0.867942 0.132058 0.074685 Fe\n0.867942 0.132058 0.425315 Fe\n0.132058 0.867942 0.925315 Fe\n0.771534 0.228466 0.884742 O\n0.228466 0.771534 0.115258 O\n0.500000 0.500000 0.000000 O\n0.771534 0.228466 0.615258 O\n0.964358 0.035642 0.250000 O\n0.500000 0.500000 0.500000 O\n0.035642 0.964358 0.750000 O\n0.228466 0.771534 0.384742 O\n",
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"updated_at": "2021-11-28T01:39:49.549000Z",
"spacegroup": 63
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{
"id": "mp-1041714",
"created_at": "2022-09-04T14:45:27.113977Z",
"structure_string": "Zn2 Sn2 P4 O14\n1.0\n6.696783 0.000000 0.000000\n2.710950 6.297834 0.000000\n1.229754 0.074373 6.926166\nZn Sn P O\n2 2 4 14\ndirect\n0.404593 0.652720 0.687443 Zn\n0.595407 0.347280 0.312557 Zn\n0.260931 0.115445 0.154432 Sn\n0.739069 0.884555 0.845568 Sn\n0.174814 0.666191 0.125816 P\n0.825186 0.333809 0.874184 P\n0.253358 0.224779 0.615497 P\n0.746642 0.775221 0.384503 P\n0.154315 0.724197 0.910099 O\n0.845685 0.275803 0.089901 O\n0.196109 0.831635 0.243046 O\n0.803891 0.168365 0.756954 O\n0.352630 0.445047 0.150577 O\n0.647370 0.554953 0.849423 O\n0.610313 0.632062 0.426537 O\n0.389687 0.367938 0.573463 O\n0.139743 0.217523 0.447501 O\n0.860257 0.782477 0.552499 O\n0.057868 0.354100 0.786432 O\n0.618636 0.995773 0.301916 O\n0.381364 0.004227 0.698084 O\n0.942132 0.645900 0.213568 O\n",
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"formula_full": "Zn2 Sn2 P4 O14",
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"updated_at": "2021-11-28T01:36:54.272000Z",
"spacegroup": 2
},
{
"id": "mp-1041713",
"created_at": "2022-09-04T14:46:11.105885Z",
"structure_string": "Al1 Cr1 W2 O8\n1.0\n5.023990 0.000000 0.000000\n1.844843 5.494909 0.000000\n1.089173 2.550486 6.049651\nAl Cr W O\n1 1 2 8\ndirect\n0.457106 0.479420 0.419673 Al\n0.972447 0.132711 0.772541 Cr\n0.704834 0.785129 0.606715 W\n0.244818 0.488469 0.923684 W\n0.634813 0.726766 0.367212 O\n0.716158 0.158455 0.521181 O\n0.630636 0.413745 0.803644 O\n0.869501 0.713981 0.896734 O\n0.174814 0.174841 0.002543 O\n0.323413 0.481295 0.188036 O\n0.323233 0.867848 0.730013 O\n0.148321 0.559744 0.589525 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Cr",
"W",
"O"
],
"chemical_system": "Al-Cr-O-W",
"density": 5.7136687913547535,
"density_atomic": 0.07185246204635713,
"volume": 167.00889097241995,
"volume_molar": 8.381258746728385,
"formula_full": "Al1 Cr1 W2 O8",
"formula_reduced": "AlCr(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -106.78167907,
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"updated_at": "2021-11-28T01:37:19.955000Z",
"spacegroup": 1
},
{
"id": "mp-1041710",
"created_at": "2022-09-04T14:40:30.584986Z",
"structure_string": "V6 Zn6 As8 O32\n1.0\n5.172314 0.000000 0.000000\n0.000000 9.068550 0.000000\n0.000000 4.861849 14.737165\nV Zn As O\n6 6 8 32\ndirect\n0.440748 0.241493 0.619212 V\n0.559252 0.758507 0.380788 V\n0.940748 0.758507 0.880788 V\n0.059252 0.241493 0.119212 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.545802 0.279361 0.224865 Zn\n0.045802 0.720639 0.275135 Zn\n0.454198 0.720639 0.775135 Zn\n0.954198 0.279361 0.724865 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.988593 0.052626 0.345935 As\n0.530534 0.386068 0.402340 As\n0.030534 0.613932 0.097660 As\n0.969466 0.386068 0.902340 As\n0.011407 0.947374 0.654065 As\n0.469466 0.613932 0.597660 As\n0.511407 0.052626 0.845935 As\n0.488593 0.947374 0.154065 As\n0.416866 0.790202 0.256710 O\n0.900096 0.773030 0.000795 O\n0.372686 0.364918 0.308392 O\n0.355014 0.100914 0.183126 O\n0.627314 0.635082 0.691608 O\n0.083134 0.790202 0.756710 O\n0.872686 0.635082 0.191608 O\n0.668978 0.614794 0.889280 O\n0.686392 0.106539 0.922947 O\n0.583134 0.209798 0.743290 O\n0.144986 0.100914 0.683126 O\n0.331022 0.385206 0.110720 O\n0.322703 0.549735 0.421919 O\n0.313608 0.893461 0.077053 O\n0.695862 0.000899 0.625060 O\n0.195862 0.999101 0.874940 O\n0.822703 0.450265 0.078081 O\n0.127314 0.364918 0.808392 O\n0.186392 0.893461 0.577053 O\n0.168978 0.385206 0.610720 O\n0.804138 0.000899 0.125060 O\n0.304138 0.999101 0.374940 O\n0.099904 0.226970 0.999205 O\n0.400096 0.226970 0.499205 O\n0.677297 0.450265 0.578081 O\n0.916866 0.209798 0.243290 O\n0.644986 0.899086 0.816874 O\n0.813608 0.106539 0.422947 O\n0.599904 0.773030 0.500795 O\n0.831022 0.614794 0.389280 O\n0.177297 0.549735 0.921919 O\n0.855014 0.899086 0.316874 O\n",
"nsites": 52,
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"elements": [
"V",
"Zn",
"As",
"O"
],
"chemical_system": "As-O-V-Zn",
"density": 4.346709221649959,
"density_atomic": 0.07522577379307306,
"volume": 691.2524441827445,
"volume_molar": 8.005422153004865,
"formula_full": "V6 Zn6 As8 O32",
"formula_reduced": "V3Zn3(AsO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -351.57904110000004,
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"updated_at": "2021-11-28T01:35:03.647000Z",
"spacegroup": 14
},
{
"id": "mp-1041708",
"created_at": "2022-09-04T14:40:55.064400Z",
"structure_string": "Mn6 As8 O32\n1.0\n5.107711 0.000000 0.000000\n0.000000 8.505759 0.000000\n0.000000 6.014155 14.638205\nMn As O\n6 8 32\ndirect\n0.447906 0.226581 0.626617 Mn\n0.552094 0.773419 0.373383 Mn\n0.947906 0.773419 0.873383 Mn\n0.052094 0.226581 0.126617 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.048467 0.041777 0.350785 As\n0.457430 0.419811 0.397204 As\n0.957430 0.580189 0.102796 As\n0.042570 0.419811 0.897204 As\n0.951533 0.958223 0.649215 As\n0.542570 0.580189 0.602796 As\n0.451533 0.041777 0.850785 As\n0.548467 0.958223 0.149215 As\n0.488855 0.791535 0.251809 O\n0.855460 0.728755 0.999149 O\n0.420719 0.365716 0.309175 O\n0.385182 0.132159 0.156001 O\n0.579281 0.634284 0.690825 O\n0.011145 0.791535 0.751809 O\n0.920719 0.634284 0.190825 O\n0.749585 0.532718 0.900583 O\n0.555437 0.110233 0.934179 O\n0.511145 0.208465 0.748191 O\n0.114818 0.132159 0.656001 O\n0.250415 0.467282 0.099417 O\n0.265691 0.597849 0.404357 O\n0.444563 0.889767 0.065821 O\n0.628586 0.029065 0.632233 O\n0.128586 0.970935 0.867767 O\n0.765691 0.402151 0.095643 O\n0.079281 0.365716 0.809175 O\n0.055437 0.889767 0.565821 O\n0.249585 0.467282 0.599417 O\n0.871414 0.029065 0.132233 O\n0.371414 0.970935 0.367767 O\n0.144540 0.271245 0.000851 O\n0.355460 0.271245 0.500851 O\n0.734309 0.402151 0.595643 O\n0.988855 0.208465 0.248191 O\n0.614818 0.867841 0.843999 O\n0.944563 0.110233 0.434179 O\n0.644540 0.728755 0.499149 O\n0.750415 0.532718 0.400583 O\n0.234309 0.597849 0.904357 O\n0.885182 0.867841 0.343999 O\n",
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"elements": [
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],
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"density": 3.762533708406937,
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"volume": 635.9562132429215,
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"formula_full": "Mn6 As8 O32",
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"updated_at": "2021-11-28T01:34:58.095000Z",
"spacegroup": 14
},
{
"id": "mp-1041706",
"created_at": "2022-09-04T14:40:27.129079Z",
"structure_string": "Zn6 Fe6 As8 O32\n1.0\n5.284639 0.000000 0.000000\n0.000000 8.626456 0.000000\n0.000000 5.740462 15.147889\nZn Fe As O\n6 6 8 32\ndirect\n0.560175 0.307979 0.215205 Zn\n0.060175 0.692021 0.284795 Zn\n0.439825 0.692021 0.784795 Zn\n0.939825 0.307979 0.715205 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.495788 0.199194 0.624602 Fe\n0.504212 0.800806 0.375398 Fe\n0.995788 0.800806 0.875398 Fe\n0.004212 0.199194 0.124602 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.978604 0.031021 0.351921 As\n0.495307 0.415025 0.394267 As\n0.995307 0.584975 0.105733 As\n0.004693 0.415025 0.894267 As\n0.021396 0.968979 0.648079 As\n0.504693 0.584975 0.605733 As\n0.521396 0.031021 0.851921 As\n0.478604 0.968979 0.148079 As\n0.401139 0.817943 0.248955 O\n0.929832 0.751858 0.011615 O\n0.408994 0.392582 0.298800 O\n0.384576 0.161351 0.154027 O\n0.591006 0.607418 0.701200 O\n0.098861 0.817943 0.748955 O\n0.908994 0.607418 0.201200 O\n0.710383 0.499749 0.895293 O\n0.689301 0.081383 0.927404 O\n0.598861 0.182057 0.751045 O\n0.115424 0.161351 0.654027 O\n0.289617 0.500251 0.104707 O\n0.285701 0.571722 0.402262 O\n0.310699 0.918617 0.072596 O\n0.700689 0.990331 0.627744 O\n0.200689 0.009669 0.872256 O\n0.785701 0.428278 0.097738 O\n0.091006 0.392582 0.798800 O\n0.189301 0.918617 0.572596 O\n0.210383 0.500251 0.604707 O\n0.799311 0.990331 0.127744 O\n0.299311 0.009669 0.372256 O\n0.070168 0.248142 0.988385 O\n0.429832 0.248142 0.488385 O\n0.714299 0.428278 0.597738 O\n0.901139 0.182057 0.251045 O\n0.615424 0.838649 0.845973 O\n0.810699 0.081383 0.427404 O\n0.570168 0.751858 0.511615 O\n0.789617 0.499749 0.395293 O\n0.214299 0.571722 0.902262 O\n0.884576 0.838649 0.345973 O\n",
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"updated_at": "2021-11-28T01:35:01.023000Z",
"spacegroup": 14
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{
"id": "mp-1041705",
"created_at": "2022-09-04T14:45:27.938618Z",
"structure_string": "Mg6 V6 As8 O32\n1.0\n5.234376 0.000000 0.000000\n0.000000 8.998166 0.000000\n0.000000 5.066609 14.661516\nMg V As O\n6 6 8 32\ndirect\n0.566167 0.298810 0.210262 Mg\n0.066167 0.701190 0.289738 Mg\n0.433833 0.701190 0.789738 Mg\n0.933833 0.298810 0.710262 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.437516 0.235985 0.618875 V\n0.562484 0.764015 0.381125 V\n0.937516 0.764015 0.881125 V\n0.062484 0.235985 0.118875 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.998538 0.048468 0.347265 As\n0.517681 0.390582 0.396946 As\n0.017681 0.609418 0.103054 As\n0.982319 0.390582 0.896946 As\n0.001462 0.951532 0.652735 As\n0.482319 0.609418 0.603054 As\n0.501462 0.048468 0.847265 As\n0.498538 0.951532 0.152735 As\n0.426887 0.797204 0.256611 O\n0.892832 0.770573 0.004173 O\n0.381872 0.368705 0.301187 O\n0.381689 0.113191 0.177547 O\n0.618128 0.631295 0.698813 O\n0.073113 0.797204 0.756611 O\n0.881872 0.631295 0.198813 O\n0.692958 0.603139 0.893613 O\n0.683475 0.100357 0.922442 O\n0.573113 0.202796 0.743389 O\n0.118311 0.113191 0.677547 O\n0.307042 0.396861 0.106387 O\n0.301035 0.562004 0.411585 O\n0.316525 0.899643 0.077558 O\n0.688110 0.001599 0.622659 O\n0.188110 0.998401 0.877341 O\n0.801035 0.437996 0.088415 O\n0.118128 0.368705 0.801187 O\n0.183475 0.899643 0.577558 O\n0.192958 0.396861 0.606387 O\n0.811890 0.001599 0.122659 O\n0.311890 0.998401 0.377341 O\n0.107168 0.229427 0.995827 O\n0.392832 0.229427 0.495827 O\n0.698965 0.437996 0.588415 O\n0.926887 0.202796 0.243389 O\n0.618311 0.886809 0.822453 O\n0.816525 0.100357 0.422442 O\n0.607168 0.770573 0.504173 O\n0.807042 0.603139 0.393613 O\n0.198965 0.562004 0.911585 O\n0.881689 0.886809 0.322453 O\n",
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"formula_full": "Mg6 V6 As8 O32",
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},
{
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{
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"structure_string": "Zn2 Cu2 P4 O14\n1.0\n5.604668 0.000000 0.000000\n-2.118172 5.982527 0.000000\n-0.032425 -0.870545 7.447812\nZn Cu P O\n2 2 4 14\ndirect\n0.673762 0.676377 0.356197 Zn\n0.326238 0.323623 0.643803 Zn\n0.727997 0.140458 0.818458 Cu\n0.272003 0.859542 0.181542 Cu\n0.827977 0.671304 0.891374 P\n0.172023 0.328696 0.108626 P\n0.780173 0.215978 0.388422 P\n0.219827 0.784022 0.611578 P\n0.920138 0.720555 0.090556 O\n0.079862 0.279445 0.909444 O\n0.715758 0.836028 0.825806 O\n0.284242 0.163972 0.174194 O\n0.643546 0.425722 0.845304 O\n0.356454 0.574278 0.154696 O\n0.374349 0.630395 0.556882 O\n0.625651 0.369605 0.443118 O\n0.962038 0.209632 0.536639 O\n0.037962 0.790368 0.463361 O\n0.921385 0.320338 0.216305 O\n0.390248 0.029014 0.682953 O\n0.609752 0.970986 0.317047 O\n0.078615 0.679662 0.783695 O\n",
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{
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}