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{
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{
"id": "mp-978994",
"created_at": "2022-09-04T14:41:29.756288Z",
"structure_string": "Tm1 Pa3\n1.0\n4.706554 0.000000 0.000000\n0.000000 4.706554 0.000000\n0.000000 0.000000 4.706554\nTm Pa\n1 3\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.500000 0.500000 Pa\n0.500000 0.000000 0.500000 Pa\n0.500000 0.500000 0.000000 Pa\n",
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"density": 13.729929590775452,
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"volume": 104.25793952584209,
"volume_molar": 15.69639967930472,
"formula_full": "Tm1 Pa3",
"formula_reduced": "TmPa3",
"formula_anonymous": "AB3",
"energy": -32.36653838,
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},
{
"id": "mp-1215409",
"created_at": "2022-09-04T14:44:16.553953Z",
"structure_string": "Zr1 Ti2 Pb3 O9\n1.0\n3.989979 0.000000 0.000000\n0.000000 4.492441 0.000000\n0.000000 0.000000 11.861000\nZr Ti Pb O\n1 2 3 9\ndirect\n0.000000 0.536367 0.000000 Zr\n0.000000 0.529922 0.337943 Ti\n0.000000 0.529922 0.662057 Ti\n0.500000 0.977942 0.824847 Pb\n0.500000 0.977942 0.175153 Pb\n0.500000 0.975878 0.500000 Pb\n0.500000 0.646733 0.000000 O\n0.500000 0.624405 0.337737 O\n0.500000 0.624405 0.662263 O\n0.000000 0.630814 0.822928 O\n0.000000 0.630814 0.177072 O\n0.000000 0.634370 0.500000 O\n0.000000 0.098236 0.000000 O\n0.000000 0.139024 0.337078 O\n0.000000 0.139024 0.662922 O\n",
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"elements": [
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"Pb",
"O"
],
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"density": 7.439842920410083,
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"volume": 212.6054033952933,
"volume_molar": 8.535597770553588,
"formula_full": "Zr1 Ti2 Pb3 O9",
"formula_reduced": "ZrTi2(PbO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -121.37344436,
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"updated_at": "2021-11-28T01:36:33.103000Z",
"spacegroup": 25
},
{
"id": "mp-699363",
"created_at": "2022-09-04T14:39:24.257918Z",
"structure_string": "Sr2 La2 Mn2 Ru2 O12\n1.0\n0.000022 5.644754 -0.144413\n-0.000025 0.196931 8.026222\n5.765849 0.000022 -0.000018\nSr La Mn Ru O\n2 2 2 2 12\ndirect\n0.993836 0.251052 0.961871 Sr\n0.493829 0.751055 0.538126 Sr\n0.510609 0.252137 0.448914 La\n0.010616 0.752136 0.051093 La\n0.500460 0.501375 0.993021 Mn\n0.000470 0.001378 0.506989 Mn\n0.500405 0.000040 0.997786 Ru\n0.000398 0.500041 0.502212 Ru\n0.430173 0.240950 0.027711 O\n0.930171 0.740949 0.472291 O\n0.796195 0.457958 0.225275 O\n0.296193 0.957958 0.274718 O\n0.777855 0.037538 0.203530 O\n0.277858 0.537538 0.296464 O\n0.090451 0.258968 0.518490 O\n0.590449 0.758965 0.981512 O\n0.712313 0.455275 0.693654 O\n0.212313 0.955272 0.806346 O\n0.687707 0.044708 0.709959 O\n0.187702 0.544708 0.790039 O\n",
"nsites": 20,
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"elements": [
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"La",
"Mn",
"Ru",
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],
"chemical_system": "La-Mn-O-Ru-Sr",
"density": 6.079896757584659,
"density_atomic": 0.07651349047445744,
"volume": 261.39181307741563,
"volume_molar": 7.870691459319028,
"formula_full": "Sr2 La2 Mn2 Ru2 O12",
"formula_reduced": "SrLaMnRuO6",
"formula_anonymous": "ABCDE6",
"energy": -161.82654489,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.327000Z",
"spacegroup": 7
},
{
"id": "mp-25359",
"created_at": "2022-09-04T14:42:03.544553Z",
"structure_string": "Mo6 P6 O32\n1.0\n6.492694 0.000000 0.000000\n1.116568 -7.811146 0.000000\n2.832972 -1.725402 -12.401067\nMo P O\n6 6 32\ndirect\n0.969220 0.800533 0.846891 Mo\n0.793478 0.784898 0.470925 Mo\n0.599884 0.247343 0.839130 Mo\n0.400116 0.752657 0.160870 Mo\n0.206522 0.215102 0.529075 Mo\n0.030780 0.199467 0.153109 Mo\n0.053647 0.487412 0.315727 P\n0.946353 0.512588 0.684273 P\n0.557673 0.156110 0.108454 P\n0.309842 0.849618 0.423278 P\n0.690158 0.150382 0.576722 P\n0.442327 0.843890 0.891546 P\n0.439838 0.040564 0.891680 O\n0.834885 0.388838 0.782142 O\n0.878612 0.021019 0.844172 O\n0.895711 0.230209 0.520206 O\n0.661552 0.761884 0.839655 O\n0.793313 0.599503 0.611921 O\n0.064401 0.286884 0.021399 O\n0.165115 0.611161 0.217858 O\n0.121388 0.978981 0.155828 O\n0.104289 0.769791 0.479794 O\n0.338448 0.238116 0.160345 O\n0.206687 0.400497 0.388079 O\n0.136908 0.404858 0.620298 O\n0.039185 0.644857 0.733539 O\n0.179721 0.048507 0.631803 O\n0.281927 0.048051 0.417090 O\n0.369231 0.758300 0.009475 O\n0.378438 0.807149 0.306816 O\n0.863092 0.595142 0.379702 O\n0.607361 0.597532 0.159474 O\n0.514386 0.234029 0.513994 O\n0.560162 0.959436 0.108320 O\n0.277707 0.816869 0.826416 O\n0.485614 0.765971 0.486006 O\n0.392639 0.402468 0.840526 O\n0.722293 0.183131 0.173584 O\n0.621562 0.192851 0.693184 O\n0.630769 0.241700 0.990525 O\n0.718073 0.951949 0.582910 O\n0.820279 0.951493 0.368197 O\n0.960815 0.355143 0.266461 O\n0.935599 0.713116 0.978601 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.3623027140832895,
"density_atomic": 0.06996066550968116,
"volume": 628.9248348260963,
"volume_molar": 8.607895188142052,
"formula_full": "Mo6 P6 O32",
"formula_reduced": "Mo3P3O16",
"formula_anonymous": "A3B3C16",
"energy": -356.01497823,
"energy_per_atom": -8.091249505227273,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.790000Z",
"spacegroup": 2
},
{
"id": "mp-1227668",
"created_at": "2022-09-04T14:42:53.733254Z",
"structure_string": "Ca10 Zr8 Ti2 Ge10 O50\n1.0\n0.065953 -4.599815 -3.521170\n-13.648163 -13.764739 15.980361\n-6.863162 -0.009799 -3.926883\nCa Zr Ti Ge O\n10 8 2 10 50\ndirect\n0.706619 0.880764 0.463828 Ca\n0.105025 0.079549 0.064947 Ca\n0.498166 0.279216 0.675278 Ca\n0.899090 0.479560 0.274347 Ca\n0.299810 0.680470 0.874304 Ca\n0.293381 0.119236 0.536172 Ca\n0.700190 0.319530 0.125696 Ca\n0.100910 0.520440 0.725653 Ca\n0.501834 0.720784 0.324722 Ca\n0.894975 0.920451 0.935053 Ca\n0.100160 0.299143 0.399726 Zr\n0.500000 0.500000 0.000000 Zr\n0.899840 0.700857 0.600274 Zr\n0.000000 0.000000 0.500000 Zr\n0.403128 0.198289 0.099474 Zr\n0.800152 0.399811 0.699696 Zr\n0.199848 0.600189 0.300304 Zr\n0.596872 0.801711 0.900526 Zr\n0.299808 0.900803 0.200060 Ti\n0.700192 0.099197 0.799940 Ti\n0.004423 0.787638 0.177692 Ge\n0.199386 0.385819 0.977313 Ge\n0.599761 0.586100 0.577117 Ge\n0.405441 0.985335 0.783254 Ge\n0.800419 0.183664 0.383186 Ge\n0.199581 0.816336 0.616814 Ge\n0.400239 0.413900 0.422883 Ge\n0.800614 0.614181 0.022687 Ge\n0.594559 0.014665 0.216746 Ge\n0.995577 0.212362 0.822308 Ge\n0.544118 0.869231 0.029113 O\n0.768931 0.468508 0.813238 O\n0.168076 0.668733 0.414572 O\n0.943846 0.068066 0.625869 O\n0.367396 0.267434 0.211005 O\n0.632604 0.732566 0.788995 O\n0.831924 0.331267 0.585428 O\n0.231069 0.531492 0.186762 O\n0.056154 0.931934 0.374131 O\n0.455882 0.130769 0.970887 O\n0.813560 0.765956 0.062827 O\n0.012518 0.362620 0.862831 O\n0.412810 0.562853 0.462646 O\n0.209525 0.965554 0.668761 O\n0.608739 0.162346 0.268587 O\n0.391261 0.837654 0.731413 O\n0.587190 0.437147 0.537354 O\n0.987482 0.637380 0.137169 O\n0.790475 0.034446 0.331239 O\n0.186440 0.234044 0.937173 O\n0.246768 0.960468 0.010386 O\n0.438887 0.563103 0.803841 O\n0.839246 0.763863 0.403309 O\n0.646710 0.159266 0.611120 O\n0.039100 0.362583 0.204016 O\n0.960900 0.637417 0.795984 O\n0.160754 0.236137 0.596691 O\n0.561113 0.436897 0.196159 O\n0.353290 0.840734 0.388880 O\n0.753232 0.039532 0.989614 O\n0.192043 0.744663 0.635888 O\n0.390218 0.342522 0.440478 O\n0.790646 0.542905 0.041066 O\n0.580351 0.942958 0.233109 O\n0.979136 0.140961 0.837169 O\n0.020864 0.859039 0.162831 O\n0.209354 0.457095 0.958934 O\n0.609782 0.657478 0.559522 O\n0.419649 0.057042 0.766891 O\n0.807957 0.255337 0.364112 O\n0.903983 0.841288 0.701561 O\n0.106241 0.439920 0.498880 O\n0.506148 0.640040 0.098713 O\n0.303097 0.041561 0.302235 O\n0.705568 0.240269 0.899424 O\n0.294432 0.759731 0.100576 O\n0.493852 0.359960 0.901287 O\n0.893759 0.560080 0.501120 O\n0.696903 0.958439 0.697765 O\n0.096017 0.158712 0.298439 O\n",
"nsites": 80,
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"elements": [
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"Ge",
"O"
],
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"density": 4.206003565013021,
"density_atomic": 0.07361315465917075,
"volume": 1086.7622827794894,
"volume_molar": 8.18079429944626,
"formula_full": "Ca10 Zr8 Ti2 Ge10 O50",
"formula_reduced": "Ca5Zr4Ti(GeO5)5",
"formula_anonymous": "AB4C5D5E25",
"energy": -647.2971945300001,
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"updated_at": "2021-11-28T01:35:58.999000Z",
"spacegroup": 2
},
{
"id": "mp-1233326",
"created_at": "2022-09-04T14:39:26.210032Z",
"structure_string": "Ca1 Tb4 Al2 Fe2 O12\n1.0\n5.751316 -0.336518 -0.060971\n-0.370936 6.024649 0.032651\n-0.088386 0.042227 7.373924\nCa Tb Al Fe O\n1 4 2 2 12\ndirect\n0.890420 0.205908 0.845316 Ca\n0.485651 0.567542 0.251454 Tb\n0.049118 0.061317 0.253705 Tb\n0.460936 0.421245 0.750262 Tb\n0.155294 0.871897 0.699079 Tb\n0.971473 0.486903 0.489066 Al\n0.486565 0.994291 0.014209 Al\n0.962443 0.603560 0.035357 Fe\n0.611126 0.009947 0.478985 Fe\n0.404578 0.947073 0.258756 O\n0.087655 0.441709 0.252296 O\n0.541714 0.040950 0.747382 O\n0.888244 0.560216 0.748622 O\n0.773978 0.879586 0.056733 O\n0.664305 0.347756 0.460089 O\n0.095538 0.209917 0.572178 O\n0.320959 0.690676 0.951924 O\n0.216406 0.124048 0.960334 O\n0.303036 0.632306 0.538643 O\n0.866863 0.783282 0.433413 O\n0.638701 0.334157 0.041482 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Al-Ca-Fe-O-Tb",
"density": 6.741608961721698,
"density_atomic": 0.0825001380891623,
"volume": 254.5450284859424,
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"formula_full": "Ca1 Tb4 Al2 Fe2 O12",
"formula_reduced": "CaTb4Al2(FeO6)2",
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"energy": -169.91449710000003,
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"spacegroup": 1
},
{
"id": "mp-776447",
"created_at": "2022-09-04T14:39:59.273740Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.861842 0.000000 0.000000\n-1.738566 8.102951 0.000000\n-1.924871 -3.985918 7.913437\nLi Mn B O\n4 6 6 18\ndirect\n0.043985 0.387192 0.224175 Li\n0.402340 0.719298 0.886366 Li\n0.919640 0.612902 0.771084 Li\n0.723084 0.059671 0.558919 Li\n0.237476 0.991203 0.789146 Mn\n0.121865 0.370188 0.887294 Mn\n0.439048 0.690659 0.542394 Mn\n0.537791 0.295839 0.440840 Mn\n0.882650 0.642439 0.132971 Mn\n0.769338 0.020668 0.196953 Mn\n0.103232 0.365707 0.543648 B\n0.217519 0.953976 0.106331 B\n0.443783 0.704916 0.225403 B\n0.566888 0.312687 0.788312 B\n0.785830 0.033767 0.881459 B\n0.892014 0.630263 0.460332 B\n0.155131 0.851729 0.936264 O\n0.130511 0.756059 0.557483 O\n0.053653 0.929201 0.194753 O\n0.172390 0.477605 0.714241 O\n0.241220 0.413590 0.447556 O\n0.221175 0.561777 0.145186 O\n0.568846 0.883123 0.801326 O\n0.422022 0.267343 0.878194 O\n0.540277 0.805274 0.397189 O\n0.504709 0.206717 0.618459 O\n0.571759 0.749675 0.122988 O\n0.455581 0.078814 0.202669 O\n0.784407 0.464705 0.876258 O\n0.732915 0.598605 0.552820 O\n0.821834 0.529160 0.292141 O\n0.914290 0.083479 0.784381 O\n0.889067 0.214333 0.456241 O\n0.870273 0.136951 0.054718 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 3.1377354375684012,
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"volume": 375.87415967828906,
"volume_molar": 6.657550287145215,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.09840079,
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"spacegroup": 1
},
{
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{
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{
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{
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}