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{
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{
"id": "mp-1239162",
"created_at": "2022-09-04T14:46:09.603408Z",
"structure_string": "Ta2 Cr6 Cu4 S16\n1.0\n5.968398 0.000000 0.000000\n0.000000 6.855674 0.000000\n0.000000 6.677813 12.258204\nTa Cr Cu S\n2 6 4 16\ndirect\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.996080 0.753009 0.995756 Cr\n0.996080 0.246991 0.504244 Cr\n0.003920 0.246991 0.004244 Cr\n0.003920 0.753009 0.495756 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.352510 0.000000 0.750000 Cu\n0.647490 0.000000 0.250000 Cu\n0.029426 0.500000 0.250000 Cu\n0.970574 0.500000 0.750000 Cu\n0.840077 0.386557 0.116254 S\n0.840077 0.613443 0.383746 S\n0.169821 0.104740 0.888481 S\n0.169821 0.895260 0.611519 S\n0.159923 0.613443 0.883746 S\n0.159923 0.386557 0.616254 S\n0.830179 0.895260 0.111519 S\n0.830179 0.104740 0.388481 S\n0.660431 0.868921 0.885729 S\n0.660431 0.131079 0.614271 S\n0.339569 0.131079 0.114271 S\n0.339569 0.868921 0.385729 S\n0.322842 0.645195 0.111245 S\n0.322842 0.354805 0.388755 S\n0.677158 0.354805 0.888755 S\n0.677158 0.645195 0.611245 S\n",
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"formula_full": "Ta2 Cr6 Cu4 S16",
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},
{
"id": "mp-866829",
"created_at": "2022-09-04T14:46:09.749558Z",
"structure_string": "Ca4 Sn2 S8\n1.0\n3.538232 -6.971839 0.000000\n3.538232 6.971839 0.000000\n0.000000 0.000000 7.081812\nCa Sn S\n4 2 8\ndirect\n0.807601 0.512846 0.518815 Ca\n0.487154 0.192399 0.981185 Ca\n0.512846 0.807601 0.481185 Ca\n0.192399 0.487154 0.018815 Ca\n0.214806 0.214806 0.500000 Sn\n0.785194 0.785194 0.000000 Sn\n0.925743 0.074257 0.750000 S\n0.074257 0.925743 0.250000 S\n0.529249 0.470751 0.250000 S\n0.470751 0.529249 0.750000 S\n0.090334 0.434588 0.397039 S\n0.565412 0.909666 0.102961 S\n0.434588 0.090334 0.602961 S\n0.909666 0.565412 0.897039 S\n",
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"elements": [
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"volume": 349.3880480703232,
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"formula_full": "Ca4 Sn2 S8",
"formula_reduced": "Ca2SnS4",
"formula_anonymous": "AB2C4",
"energy": -70.40722716,
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"updated_at": "2021-11-28T01:37:26.368000Z",
"spacegroup": 20
},
{
"id": "mp-726681",
"created_at": "2022-09-04T14:46:09.596037Z",
"structure_string": "K8 Ti4 O12 F16\n1.0\n3.338317 8.730308 0.000000\n-3.338317 8.730308 0.000000\n0.000000 5.480084 11.125331\nK Ti O F\n8 4 12 16\ndirect\n0.423355 0.958891 0.663100 K\n0.041109 0.576645 0.836900 K\n0.576645 0.041109 0.336900 K\n0.958891 0.423355 0.163100 K\n0.678126 0.191955 0.636232 K\n0.808045 0.321874 0.863768 K\n0.321874 0.808045 0.363768 K\n0.191955 0.678126 0.136232 K\n0.340124 0.999884 0.966171 Ti\n0.000116 0.659876 0.533829 Ti\n0.659876 0.000116 0.033829 Ti\n0.999884 0.340124 0.466171 Ti\n0.238999 0.922253 0.916148 O\n0.077747 0.761001 0.583852 O\n0.761001 0.077747 0.083852 O\n0.922253 0.238999 0.416148 O\n0.471242 0.743781 0.922977 O\n0.256219 0.528758 0.577023 O\n0.528758 0.256219 0.077023 O\n0.743781 0.471242 0.422977 O\n0.386024 0.666067 0.695943 O\n0.333933 0.613976 0.804057 O\n0.613976 0.333933 0.304057 O\n0.666067 0.386024 0.195943 O\n0.729223 0.077132 0.865395 F\n0.922868 0.270777 0.634605 F\n0.270777 0.922868 0.134605 F\n0.077132 0.729223 0.365395 F\n0.651486 0.810621 0.984089 F\n0.189379 0.348514 0.515911 F\n0.348514 0.189379 0.015911 F\n0.810621 0.651486 0.484089 F\n0.398783 0.123169 0.807608 F\n0.876831 0.601217 0.692392 F\n0.601217 0.876831 0.192392 F\n0.123169 0.398783 0.307608 F\n0.720616 0.965577 0.527184 F\n0.034423 0.279384 0.972816 F\n0.279384 0.034423 0.472816 F\n0.965577 0.720616 0.027184 F\n",
"nsites": 40,
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"density_atomic": 0.06168220850520164,
"volume": 648.4852110414758,
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"formula_full": "K8 Ti4 O12 F16",
"formula_reduced": "K2TiO3F4",
"formula_anonymous": "AB2C3D4",
"energy": -236.25500735,
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"updated_at": "2021-11-28T01:37:21.892000Z",
"spacegroup": 15
},
{
"id": "mp-1078517",
"created_at": "2022-09-04T14:46:09.666029Z",
"structure_string": "Rb2 Fe2 S4\n1.0\n-2.681342 3.446664 5.798621\n2.681342 -3.446664 5.798621\n2.681342 3.446664 -5.798621\nRb Fe S\n2 2 4\ndirect\n0.325222 0.325222 0.000000 Rb\n0.674778 0.674778 0.000000 Rb\n0.000000 0.246073 0.246073 Fe\n0.000000 0.753927 0.753927 Fe\n0.147408 0.647408 0.500000 S\n0.852592 0.352592 0.500000 S\n0.748051 0.000000 0.748051 S\n0.251949 0.000000 0.251949 S\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.1829817186836116,
"density_atomic": 0.037321072245984986,
"volume": 214.35611354549553,
"volume_molar": 16.136033606718957,
"formula_full": "Rb2 Fe2 S4",
"formula_reduced": "RbFeS2",
"formula_anonymous": "ABC2",
"energy": -43.49542673,
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"updated_at": "2021-11-28T01:37:25.554000Z",
"spacegroup": 71
},
{
"id": "mp-654812",
"created_at": "2022-09-04T14:46:09.703082Z",
"structure_string": "Cd1 C1 O3\n1.0\n3.979792 -2.230995 0.000000\n3.979792 2.230995 0.000000\n2.729138 0.000000 3.656212\nCd C O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 C\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 5,
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],
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"density": 4.4097721396232865,
"density_atomic": 0.07701045109501596,
"volume": 64.92625259175497,
"volume_molar": 7.819900642537266,
"formula_full": "Cd1 C1 O3",
"formula_reduced": "CdCO3",
"formula_anonymous": "ABC3",
"energy": -19.36596188,
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"updated_at": "2021-11-28T01:37:23.042000Z",
"spacegroup": 166
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{
"id": "mp-776600",
"created_at": "2022-09-04T14:46:09.733565Z",
"structure_string": "Li8 Fe8 B16 O40\n1.0\n10.836024 0.000000 0.000000\n0.000000 5.483918 0.000000\n0.000000 2.209500 11.818919\nLi Fe B O\n8 8 16 40\ndirect\n0.625121 0.367532 0.061359 Li\n0.874879 0.867532 0.061359 Li\n0.112213 0.118743 0.439146 Li\n0.387787 0.618743 0.439146 Li\n0.612213 0.381257 0.560854 Li\n0.887787 0.881257 0.560854 Li\n0.125121 0.132468 0.938641 Li\n0.374879 0.632468 0.938641 Li\n0.376774 0.270651 0.238199 Fe\n0.874688 0.249405 0.258801 Fe\n0.123226 0.770651 0.238199 Fe\n0.625312 0.749405 0.258801 Fe\n0.374688 0.250595 0.741199 Fe\n0.876774 0.229349 0.761801 Fe\n0.125312 0.750595 0.741199 Fe\n0.623226 0.729349 0.761801 Fe\n0.369937 0.143681 0.003331 B\n0.130063 0.643681 0.003331 B\n0.119173 0.308957 0.165471 B\n0.380827 0.808957 0.165471 B\n0.627672 0.204690 0.336243 B\n0.872328 0.704690 0.336243 B\n0.388061 0.157222 0.507919 B\n0.888061 0.342778 0.492081 B\n0.111939 0.657222 0.507919 B\n0.611939 0.842778 0.492081 B\n0.127672 0.295310 0.663757 B\n0.372328 0.795310 0.663757 B\n0.619173 0.191043 0.834529 B\n0.880827 0.691043 0.834529 B\n0.869937 0.356319 0.996669 B\n0.630063 0.856319 0.996669 B\n0.396204 0.318906 0.067182 O\n0.111145 0.385963 0.048661 O\n0.821191 0.298699 0.102556 O\n0.103796 0.818906 0.067182 O\n0.388855 0.885963 0.048661 O\n0.678809 0.798699 0.102556 O\n0.044988 0.120095 0.219658 O\n0.554378 0.115128 0.257788 O\n0.198910 0.430945 0.226530 O\n0.455012 0.620095 0.219658 O\n0.705003 0.402864 0.298797 O\n0.945622 0.615128 0.257788 O\n0.301090 0.930945 0.226530 O\n0.794997 0.902864 0.298797 O\n0.356194 0.255419 0.399589 O\n0.627733 0.102314 0.452297 O\n0.927940 0.190060 0.421201 O\n0.143806 0.755419 0.399589 O\n0.872267 0.602314 0.452297 O\n0.572060 0.690060 0.421201 O\n0.427940 0.309940 0.578799 O\n0.127733 0.397686 0.547703 O\n0.856194 0.244581 0.600411 O\n0.072060 0.809940 0.578799 O\n0.372267 0.897686 0.547703 O\n0.643806 0.744581 0.600411 O\n0.205003 0.097136 0.701203 O\n0.698910 0.069055 0.773470 O\n0.054378 0.384872 0.742212 O\n0.294997 0.597136 0.701203 O\n0.544988 0.379905 0.780342 O\n0.801090 0.569055 0.773470 O\n0.445622 0.884872 0.742212 O\n0.955012 0.879905 0.780342 O\n0.321191 0.201301 0.897444 O\n0.611145 0.114037 0.951339 O\n0.896204 0.181094 0.932818 O\n0.178809 0.701301 0.897444 O\n0.888855 0.614037 0.951339 O\n0.603796 0.681094 0.932818 O\n",
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"density": 3.1096781290067868,
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"volume": 702.3258714729242,
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"formula_full": "Li8 Fe8 B16 O40",
"formula_reduced": "LiFeB2O5",
"formula_anonymous": "ABC2D5",
"energy": -561.55592944,
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"spacegroup": 14
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{
"id": "mp-760138",
"created_at": "2022-09-04T14:46:09.734562Z",
"structure_string": "Mn12 O10 F14\n1.0\n4.656668 0.002228 0.035541\n0.002868 5.731449 -0.007765\n0.110207 -0.021605 15.661560\nMn O F\n12 10 14\ndirect\n0.058411 0.158233 0.413970 Mn\n0.006259 0.844175 0.243276 Mn\n0.002686 0.148149 0.077161 Mn\n0.001795 0.158494 0.742203 Mn\n0.024046 0.861259 0.579013 Mn\n0.036826 0.860468 0.908986 Mn\n0.508674 0.335714 0.930281 Mn\n0.496414 0.336523 0.587339 Mn\n0.494524 0.343799 0.251093 Mn\n0.509232 0.656170 0.092067 Mn\n0.488411 0.652797 0.424048 Mn\n0.497931 0.648420 0.752104 Mn\n0.231278 0.106823 0.300611 O\n0.217679 0.111474 0.636169 O\n0.223330 0.118492 0.970345 O\n0.215944 0.887613 0.133923 O\n0.235170 0.889598 0.472923 O\n0.225070 0.890972 0.799632 O\n0.295692 0.391354 0.480124 O\n0.720552 0.380258 0.033892 O\n0.707228 0.616781 0.198628 O\n0.707591 0.374316 0.694991 O\n0.237629 0.387980 0.146107 F\n0.250464 0.597051 0.311705 F\n0.251798 0.607464 0.644430 F\n0.268838 0.393393 0.822016 F\n0.276026 0.624879 0.983587 F\n0.744344 0.387781 0.364066 F\n0.752289 0.621268 0.534268 F\n0.743249 0.612545 0.866631 F\n0.764480 0.877019 0.357906 F\n0.750898 0.116884 0.184768 F\n0.773082 0.127002 0.517283 F\n0.764045 0.879812 0.012046 F\n0.761957 0.121815 0.850189 F\n0.756156 0.873225 0.682220 F\n",
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"density": 4.31141353080755,
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"volume": 417.9751685054133,
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"formula_full": "Mn12 O10 F14",
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"energy": -272.77174218,
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{
"id": "mp-1218842",
"created_at": "2022-09-04T14:46:09.750220Z",
"structure_string": "Sr4 Fe4 O10\n1.0\n7.909518 3.968488 0.000000\n-7.909518 3.968488 0.000000\n0.000000 3.919999 4.049479\nSr Fe O\n4 4 10\ndirect\n0.411822 0.126288 0.965407 Sr\n0.588178 0.873712 0.034593 Sr\n0.873712 0.588178 0.034593 Sr\n0.126288 0.411822 0.965407 Sr\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.814121 0.814121 0.512082 Fe\n0.185879 0.185879 0.487918 Fe\n0.754057 0.245943 0.000000 O\n0.241212 0.758788 0.500000 O\n0.758788 0.241212 0.500000 O\n0.245943 0.754057 0.000000 O\n0.396361 0.177573 0.475962 O\n0.603639 0.822427 0.524038 O\n0.822427 0.603639 0.524038 O\n0.177573 0.396361 0.475962 O\n0.844719 0.844719 0.830569 O\n0.155281 0.155281 0.169431 O\n",
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"elements": [
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"formula_full": "Sr4 Fe4 O10",
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{
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"structure_string": "Ca1 Yb3\n1.0\n3.799807 -5.677303 0.000000\n3.799807 5.677303 0.000000\n0.000000 0.000000 3.792263\nCa Yb\n1 3\ndirect\n0.500000 0.500000 0.264281 Ca\n0.500000 0.000000 0.760573 Yb\n0.000000 0.500000 0.760573 Yb\n0.000000 0.000000 0.236001 Yb\n",
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{
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}