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{
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"results": [
{
"id": "mp-761573",
"created_at": "2022-09-04T14:41:30.427027Z",
"structure_string": "Li8 Mn2 P4 O16\n1.0\n-1.168792 5.107852 0.234946\n-0.299345 -0.765808 6.178257\n10.026787 0.884442 -0.158689\nLi Mn P O\n8 2 4 16\ndirect\n0.293912 0.512025 0.076808 Li\n0.293976 0.512055 0.576801 Li\n0.706118 0.487980 0.423148 Li\n0.706051 0.487939 0.923162 Li\n0.621567 0.209437 0.181006 Li\n0.621488 0.209427 0.681063 Li\n0.378449 0.790598 0.318960 Li\n0.378541 0.790632 0.818935 Li\n0.999818 0.999893 0.500031 Mn\n0.000061 0.999959 0.000040 Mn\n0.818558 0.730017 0.183185 P\n0.818642 0.730035 0.683214 P\n0.181426 0.269939 0.316776 P\n0.181369 0.270003 0.816828 P\n0.691085 0.920621 0.113781 O\n0.691000 0.920579 0.613796 O\n0.308899 0.079368 0.386213 O\n0.309015 0.079464 0.886274 O\n0.674976 0.512768 0.120902 O\n0.675108 0.512762 0.620991 O\n0.325009 0.487203 0.379050 O\n0.324862 0.487327 0.879014 O\n0.200569 0.244895 0.163257 O\n0.200534 0.244928 0.663307 O\n0.799476 0.755098 0.336715 O\n0.799498 0.755071 0.836723 O\n0.102615 0.742684 0.150558 O\n0.102726 0.742772 0.650597 O\n0.897388 0.257310 0.349411 O\n0.897265 0.257210 0.849455 O\n",
"nsites": 30,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.7932488943888383,
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"volume": 324.16537683992624,
"volume_molar": 6.507231762828266,
"formula_full": "Li8 Mn2 P4 O16",
"formula_reduced": "Li4Mn(PO4)2",
"formula_anonymous": "AB2C4D8",
"energy": -213.68082461,
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"updated_at": "2021-11-28T01:35:29.253000Z",
"spacegroup": 2
},
{
"id": "mp-18251",
"created_at": "2022-09-04T14:41:11.111319Z",
"structure_string": "K4 Mn2 V4 O14\n1.0\n5.675855 0.000000 0.000000\n0.000000 8.761273 0.000000\n0.000000 0.000000 8.761273\nK Mn V O\n4 2 4 14\ndirect\n0.510173 0.837149 0.337149 K\n0.489827 0.662851 0.837149 K\n0.489827 0.337149 0.162851 K\n0.510173 0.162851 0.662851 K\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.943187 0.360028 0.860028 V\n0.056813 0.860028 0.639972 V\n0.056813 0.139972 0.360028 V\n0.943187 0.639972 0.139972 V\n0.838582 0.500000 0.000000 O\n0.161418 0.000000 0.500000 O\n0.760369 0.855530 0.644470 O\n0.239631 0.644470 0.144470 O\n0.239631 0.355530 0.855530 O\n0.760369 0.144470 0.355530 O\n0.176784 0.684654 0.587892 O\n0.176784 0.315346 0.412108 O\n0.823216 0.412108 0.684654 O\n0.823216 0.587892 0.315346 O\n0.176784 0.087892 0.184654 O\n0.823216 0.184654 0.912108 O\n0.823216 0.815346 0.087892 O\n0.176784 0.912108 0.815346 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"Mn",
"V",
"O"
],
"chemical_system": "K-Mn-O-V",
"density": 2.645207081318002,
"density_atomic": 0.05508654359562618,
"volume": 435.6780882129184,
"volume_molar": 10.932144888607883,
"formula_full": "K4 Mn2 V4 O14",
"formula_reduced": "K2MnV2O7",
"formula_anonymous": "AB2C2D7",
"energy": -185.8163657,
"energy_per_atom": -7.742348570833333,
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"band_gap": 2.41,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.200000Z",
"spacegroup": 113
},
{
"id": "mp-1519551",
"created_at": "2022-09-04T14:41:05.196885Z",
"structure_string": "Ba1 Dy1 Sn1 Sb1 O6\n1.0\n0.000000 -4.228309 -4.228309\n4.228309 0.000000 -4.228309\n4.228309 -4.228309 0.000000\nBa Dy Sn Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Dy\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 Sb\n0.736966 0.263034 0.263034 O\n0.263034 0.736966 0.736966 O\n0.736966 0.263034 0.736966 O\n0.263034 0.736966 0.263034 O\n0.736966 0.736966 0.263034 O\n0.263034 0.263034 0.736966 O\n",
"nsites": 10,
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"elements": [
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"Dy",
"Sn",
"Sb",
"O"
],
"chemical_system": "Ba-Dy-O-Sb-Sn",
"density": 6.988377675555275,
"density_atomic": 0.06614086215695329,
"volume": 151.19246520055702,
"volume_molar": 9.105023072891559,
"formula_full": "Ba1 Dy1 Sn1 Sb1 O6",
"formula_reduced": "BaDySnSbO6",
"formula_anonymous": "ABCDE6",
"energy": -70.51847932,
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"updated_at": "2021-11-28T01:35:09.037000Z",
"spacegroup": 216
},
{
"id": "mp-556968",
"created_at": "2022-09-04T14:41:05.305421Z",
"structure_string": "Rb8 Na24 Sn8 O32\n1.0\n-6.483256 6.483256 7.630935\n6.483256 -6.483256 7.630935\n6.483256 6.483256 -7.630935\nRb Na Sn O\n8 24 8 32\ndirect\n0.944972 0.939328 0.467070 Rb\n0.227902 0.194972 0.505644 Rb\n0.472258 0.477902 0.532930 Rb\n0.060672 0.527742 0.005644 Rb\n0.805028 0.310672 0.032930 Rb\n0.522098 0.055028 0.994356 Rb\n0.277742 0.772098 0.967070 Rb\n0.689328 0.722258 0.494356 Rb\n0.029782 0.658843 0.310397 Na\n0.667308 0.800593 0.860040 Na\n0.557268 0.917308 0.366715 Na\n0.408843 0.598446 0.129060 Na\n0.809447 0.442732 0.360040 Na\n0.840172 0.159991 0.363885 Na\n0.401554 0.530615 0.810397 Na\n0.909828 0.090009 0.136115 Na\n0.280615 0.970218 0.629060 Na\n0.192732 0.332692 0.133285 Na\n0.082692 0.449407 0.639960 Na\n0.840009 0.203894 0.680181 Na\n0.909991 0.046106 0.819819 Na\n0.796106 0.476287 0.636115 Na\n0.940553 0.807268 0.139960 Na\n0.953894 0.773713 0.863885 Na\n0.469385 0.279782 0.870940 Na\n0.199407 0.059447 0.866715 Na\n0.550593 0.190553 0.633285 Na\n0.720218 0.591157 0.189603 Na\n0.341157 0.651554 0.370940 Na\n0.348446 0.719385 0.689603 Na\n0.523713 0.159828 0.319819 Na\n0.226287 0.090172 0.180181 Na\n0.642614 0.856213 0.139488 Sn\n0.253126 0.892614 0.286402 Sn\n0.716725 0.503126 0.860512 Sn\n0.143787 0.283275 0.786402 Sn\n0.107386 0.393787 0.360512 Sn\n0.606213 0.966725 0.713598 Sn\n0.033275 0.746874 0.639488 Sn\n0.496874 0.357386 0.213598 Sn\n0.830437 0.941176 0.190273 O\n0.600088 0.372018 0.120610 O\n0.235954 0.162391 0.745122 O\n0.332731 0.759168 0.245122 O\n0.359836 0.169563 0.110740 O\n0.058824 0.249096 0.889260 O\n0.837609 0.582731 0.073563 O\n0.520522 0.399912 0.771931 O\n0.691176 0.000904 0.610740 O\n0.149912 0.877982 0.379390 O\n0.764473 0.019364 0.903799 O\n0.498591 0.770522 0.620610 O\n0.251409 0.479478 0.879390 O\n0.999096 0.609836 0.690273 O\n0.240832 0.485954 0.573563 O\n0.769364 0.365565 0.754891 O\n0.750904 0.640164 0.809727 O\n0.980636 0.884435 0.745109 O\n0.115565 0.860674 0.096201 O\n0.919563 0.308824 0.309727 O\n0.912391 0.667269 0.426437 O\n0.634435 0.389326 0.403799 O\n0.610674 0.014473 0.245109 O\n0.139326 0.235527 0.254891 O\n0.229478 0.850088 0.728069 O\n0.627982 0.748591 0.228069 O\n0.509168 0.764046 0.926437 O\n0.985527 0.230636 0.596201 O\n0.417269 0.490832 0.254878 O\n0.122018 0.501409 0.271931 O\n0.390164 0.080437 0.389260 O\n0.514046 0.087609 0.754878 O\n",
"nsites": 72,
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"elements": [
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"Na",
"Sn",
"O"
],
"chemical_system": "Na-O-Rb-Sn",
"density": 3.490851259747979,
"density_atomic": 0.05611880435655688,
"volume": 1282.9924091493508,
"volume_molar": 10.73105678042903,
"formula_full": "Rb8 Na24 Sn8 O32",
"formula_reduced": "RbNa3SnO4",
"formula_anonymous": "ABC3D4",
"energy": -363.79190055,
"energy_per_atom": -5.0526652854166665,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:13.200000Z",
"spacegroup": 88
},
{
"id": "mp-1520655",
"created_at": "2022-09-04T14:42:11.321275Z",
"structure_string": "Ca2 Ga1 Bi1 O6\n1.0\n0.000000 -4.039646 -4.039646\n4.039646 -0.000000 -4.039646\n4.039646 -4.039646 0.000000\nCa Ga Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ga\n0.000000 -0.000000 -0.000000 Bi\n0.742298 0.257702 0.257702 O\n0.257702 0.742298 0.742298 O\n0.742298 0.257702 0.742298 O\n0.257702 0.742298 0.257702 O\n0.742298 0.742298 0.257702 O\n0.257702 0.257702 0.742298 O\n",
"nsites": 10,
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"elements": [
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"Ga",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Ga-O",
"density": 5.728790122561155,
"density_atomic": 0.07584729163502639,
"volume": 131.84386395917116,
"volume_molar": 7.939823071044197,
"formula_full": "Ca2 Ga1 Bi1 O6",
"formula_reduced": "Ca2GaBiO6",
"formula_anonymous": "ABC2D6",
"energy": -62.85949228,
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"updated_at": "2021-11-28T01:35:39.103000Z",
"spacegroup": 225
},
{
"id": "mp-10417",
"created_at": "2022-09-04T14:41:03.699499Z",
"structure_string": "K2 Sb2 O4\n1.0\n4.338927 3.985104 0.000000\n-4.338927 3.985104 0.000000\n0.000000 3.260804 4.650385\nK Sb O\n2 2 4\ndirect\n0.636637 0.363363 0.250000 K\n0.363363 0.636637 0.750000 K\n0.906959 0.093041 0.750000 Sb\n0.093041 0.906959 0.250000 Sb\n0.766072 0.868633 0.220289 O\n0.131367 0.233928 0.279711 O\n0.868633 0.766072 0.720289 O\n0.233928 0.131367 0.779711 O\n",
"nsites": 8,
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"elements": [
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"Sb",
"O"
],
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"density": 3.98266536384063,
"density_atomic": 0.04974495920412224,
"volume": 160.82031482170882,
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"formula_full": "K2 Sb2 O4",
"formula_reduced": "KSbO2",
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"energy": -45.36423745,
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"spacegroup": 15
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{
"id": "mp-3970",
"created_at": "2022-09-04T14:41:34.812228Z",
"structure_string": "K2 Ti1 F6\n1.0\n2.915017 -5.048958 0.000000\n2.915017 5.048958 0.000000\n0.000000 0.000000 4.755291\nK Ti F\n2 1 6\ndirect\n0.333333 0.666667 0.694530 K\n0.666667 0.333333 0.305470 K\n0.000000 0.000000 0.000000 Ti\n0.311417 0.155708 0.777261 F\n0.844292 0.155708 0.777261 F\n0.844292 0.688583 0.777261 F\n0.155708 0.311417 0.222739 F\n0.688583 0.844292 0.222739 F\n0.155708 0.844292 0.222739 F\n",
"nsites": 9,
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"elements": [
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],
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"volume": 139.97482856441,
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"formula_full": "K2 Ti1 F6",
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"formula_anonymous": "AB2C6",
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"updated_at": "2021-11-28T01:35:25.672000Z",
"spacegroup": 164
},
{
"id": "mp-758951",
"created_at": "2022-09-04T14:42:22.807231Z",
"structure_string": "Mn4 O4 F4\n1.0\n0.000008 3.724635 0.000050\n-0.000255 0.000119 8.936386\n5.459222 0.000012 -0.000157\nMn O F\n4 4 4\ndirect\n0.749983 0.404695 0.367011 Mn\n0.749969 0.095310 0.866927 Mn\n0.250001 0.904653 0.132967 Mn\n0.250023 0.595329 0.632928 Mn\n0.749986 0.958940 0.138984 O\n0.249992 0.458931 0.361042 O\n0.750012 0.541071 0.638961 O\n0.249976 0.041065 0.861088 O\n0.750007 0.296475 0.066591 F\n0.250008 0.796470 0.433460 F\n0.750005 0.203538 0.566603 F\n0.250040 0.703523 0.933439 F\n",
"nsites": 12,
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"elements": [
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"O",
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],
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"volume": 181.7089815991025,
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"formula_full": "Mn4 O4 F4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "mp-1234464",
"created_at": "2022-09-04T14:41:20.944334Z",
"structure_string": "Ca1 Sc4 Si4 O14\n1.0\n6.287500 -0.097615 3.329033\n2.003801 5.960450 3.329033\n0.000000 0.000000 6.658065\nCa Sc Si O\n1 4 4 14\ndirect\n0.699415 0.699415 0.550585 Ca\n0.949062 0.490045 0.030446 Sc\n0.490045 0.949062 0.030446 Sc\n0.016352 0.016352 0.476390 Sc\n0.016352 0.016352 0.990906 Sc\n0.452356 0.081031 0.483306 Si\n0.081031 0.452356 0.483306 Si\n0.481558 0.481558 0.023805 Si\n0.481558 0.481558 0.513078 Si\n0.397994 0.813253 0.883492 O\n0.189932 0.525024 0.601261 O\n0.813253 0.397994 0.883492 O\n0.906578 0.906578 0.343422 O\n0.465721 0.465721 0.784279 O\n0.397994 0.813253 0.405262 O\n0.189932 0.525024 0.183783 O\n0.525024 0.189932 0.601261 O\n0.158065 0.158065 0.091935 O\n0.866422 0.866422 0.883578 O\n0.813253 0.397994 0.405262 O\n0.545634 0.545634 0.204366 O\n0.167446 0.167446 0.582554 O\n0.525024 0.189932 0.183783 O\n",
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],
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"formula_full": "Ca1 Sc4 Si4 O14",
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},
{
"id": "mp-942700",
"created_at": "2022-09-04T14:41:19.424805Z",
"structure_string": "Li4 Ni4 S4 O16 F4\n1.0\n-1.250047 5.039731 -1.595632\n-0.050371 -0.052979 7.270403\n8.604500 5.027809 2.531671\nLi Ni S O F\n4 4 4 16 4\ndirect\n0.495916 0.653417 0.133851 Li\n0.995734 0.153609 0.633426 Li\n0.004264 0.846358 0.366145 Li\n0.504525 0.346231 0.866567 Li\n0.499999 0.000058 0.499944 Ni\n0.000134 0.000069 0.999492 Ni\n0.999941 0.500004 0.999999 Ni\n0.500367 0.500142 0.500435 Ni\n0.475640 0.085441 0.163231 S\n0.975709 0.585547 0.663475 S\n0.024297 0.414545 0.336793 S\n0.524200 0.914377 0.836545 S\n0.450961 0.105793 0.304247 O\n0.951581 0.606349 0.804334 O\n0.048676 0.394117 0.195790 O\n0.547964 0.893460 0.695762 O\n0.602854 0.288900 0.054023 O\n0.102579 0.788770 0.554048 O\n0.897236 0.211053 0.446025 O\n0.397559 0.711216 0.945954 O\n0.194238 0.984938 0.158862 O\n0.694079 0.484759 0.659489 O\n0.305624 0.515282 0.341144 O\n0.805709 0.015388 0.840477 O\n0.633870 0.954889 0.137544 O\n0.133630 0.454784 0.637906 O\n0.865919 0.545073 0.362489 O\n0.366220 0.045111 0.862107 O\n0.854897 0.697524 0.058183 F\n0.354893 0.197536 0.558350 F\n0.645367 0.802659 0.441707 F\n0.145418 0.302601 0.941657 F\n",
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"formula_full": "Li4 Ni4 S4 O16 F4",
"formula_reduced": "LiNiSO4F",
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"updated_at": "2021-11-28T01:35:08.070000Z",
"spacegroup": 2
},
{
"id": "mp-754215",
"created_at": "2022-09-04T14:41:11.125012Z",
"structure_string": "Mn8 O2 F12\n1.0\n0.000099 0.000061 5.604213\n3.716393 6.445655 0.000140\n-3.723973 6.450032 0.000009\nMn O F\n8 2 12\ndirect\n0.981596 0.333202 0.333367 Mn\n0.501689 0.631612 0.184165 Mn\n0.001805 0.815206 0.815333 Mn\n0.001819 0.815183 0.369421 Mn\n0.481667 0.666752 0.666602 Mn\n0.501805 0.184773 0.630553 Mn\n0.501832 0.184773 0.184632 Mn\n0.001589 0.368401 0.815784 Mn\n0.629245 0.333439 0.333272 O\n0.129273 0.666594 0.666657 O\n0.893067 0.129658 0.739761 F\n0.893070 0.129656 0.130574 F\n0.391800 0.260841 0.869574 F\n0.891795 0.739147 0.130419 F\n0.393077 0.870328 0.869427 F\n0.393209 0.870396 0.260209 F\n0.227402 0.083199 0.458396 F\n0.225966 0.458382 0.458387 F\n0.225971 0.458382 0.083220 F\n0.725972 0.541591 0.916811 F\n0.725978 0.541588 0.541590 F\n0.727290 0.916895 0.541548 F\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "F-Mn-O",
"density": 4.320197598255573,
"density_atomic": 0.08182752408298649,
"volume": 268.85818979061867,
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"formula_full": "Mn8 O2 F12",
"formula_reduced": "Mn4OF6",
"formula_anonymous": "AB4C6",
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"updated_at": "2021-11-28T01:35:07.926000Z",
"spacegroup": 186
},
{
"id": "mp-1519713",
"created_at": "2022-09-04T14:42:45.256310Z",
"structure_string": "K4 Sr4 Pr4 W4 O24\n1.0\n8.526833 0.000000 0.000000\n0.000000 8.545091 0.000000\n0.000000 0.000000 8.526521\nK Sr Pr W O\n4 4 4 4 24\ndirect\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n-0.000000 0.500000 0.000000 K\n-0.000000 0.000000 0.500000 K\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.000000 Sr\n-0.000000 -0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.750000 0.250000 Pr\n0.750000 0.250000 0.250000 Pr\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.024398 0.219751 0.275000 O\n0.975602 0.780249 0.275000 O\n0.975602 0.219751 0.725000 O\n0.024398 0.780249 0.725000 O\n0.277405 0.023445 0.209088 O\n0.277405 0.976555 0.790912 O\n0.722595 0.976555 0.209088 O\n0.722595 0.023445 0.790912 O\n0.218199 0.270038 0.024595 O\n0.781801 0.270038 0.975405 O\n0.218199 0.729962 0.975405 O\n0.781801 0.729962 0.024595 O\n0.475602 0.280249 0.225000 O\n0.524398 0.719751 0.225000 O\n0.524398 0.280249 0.775000 O\n0.475602 0.719751 0.775000 O\n0.222595 0.476555 0.290912 O\n0.222595 0.523445 0.709088 O\n0.777405 0.523445 0.290912 O\n0.777405 0.476555 0.709088 O\n0.281801 0.229962 0.475405 O\n0.718199 0.229962 0.524595 O\n0.281801 0.770038 0.524595 O\n0.718199 0.770038 0.475405 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 5.853114644831266,
"density_atomic": 0.06438484817772828,
"volume": 621.2641814357282,
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"formula_full": "K4 Sr4 Pr4 W4 O24",
"formula_reduced": "KSrPrWO6",
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"updated_at": "2021-11-28T01:35:56.936000Z",
"spacegroup": 48
}
]
}