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{
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"results": [
{
"id": "mp-772548",
"created_at": "2022-09-04T14:44:31.131222Z",
"structure_string": "Sm2 Cu2 O6\n1.0\n4.561664 -2.765065 0.000000\n4.561664 2.765065 0.000000\n2.885612 0.000000 4.486380\nSm Cu O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.750000 0.173498 0.326502 O\n0.673498 0.250000 0.826502 O\n0.826502 0.673498 0.250000 O\n0.173498 0.326502 0.750000 O\n0.326502 0.750000 0.173498 O\n0.250000 0.826502 0.673498 O\n",
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"volume": 113.17609099040732,
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"formula_full": "Sm2 Cu2 O6",
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},
{
"id": "mp-1227156",
"created_at": "2022-09-04T14:41:09.899768Z",
"structure_string": "Ca2 Tb2 Mn4 O12\n1.0\n5.372771 0.000000 0.000000\n0.000000 5.553891 0.000000\n0.000000 0.000000 7.585516\nCa Tb Mn O\n2 2 4 12\ndirect\n0.489791 0.199165 0.500000 Ca\n0.989791 0.800835 0.000000 Ca\n0.015558 0.689327 0.500000 Tb\n0.515558 0.310673 0.000000 Tb\n0.000434 0.246326 0.750024 Mn\n0.500434 0.753674 0.250024 Mn\n0.000434 0.246326 0.249976 Mn\n0.500434 0.753674 0.749976 Mn\n0.198803 0.949460 0.701560 O\n0.291480 0.459503 0.296204 O\n0.791480 0.540497 0.203796 O\n0.698803 0.050540 0.798440 O\n0.791480 0.540497 0.796204 O\n0.698803 0.050540 0.201560 O\n0.198803 0.949460 0.298440 O\n0.291480 0.459503 0.703796 O\n0.597827 0.774672 0.500000 O\n0.915391 0.280047 0.500000 O\n0.415391 0.719953 0.000000 O\n0.097827 0.225328 0.000000 O\n",
"nsites": 20,
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"elements": [
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"Tb",
"Mn",
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],
"chemical_system": "Ca-Mn-O-Tb",
"density": 5.94046093182885,
"density_atomic": 0.08835867292826594,
"volume": 226.35016277617723,
"volume_molar": 6.815562706435259,
"formula_full": "Ca2 Tb2 Mn4 O12",
"formula_reduced": "CaTbMn2O6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:23.848000Z",
"spacegroup": 31
},
{
"id": "mp-753031",
"created_at": "2022-09-04T14:41:35.948073Z",
"structure_string": "Li1 Cu5 F12\n1.0\n3.317035 -3.371428 0.000000\n3.317035 3.371428 0.000000\n0.000000 0.000000 9.108128\nLi Cu F\n1 5 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.327599 Cu\n0.000000 0.000000 0.672401 Cu\n0.500000 0.500000 0.163552 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.836448 Cu\n0.191655 0.191655 0.500000 F\n0.198086 0.198086 0.171023 F\n0.198086 0.198086 0.828977 F\n0.692012 0.307988 0.332122 F\n0.692012 0.307988 0.667878 F\n0.689973 0.310027 0.000000 F\n0.310027 0.689973 0.000000 F\n0.307988 0.692012 0.332122 F\n0.307988 0.692012 0.667878 F\n0.801914 0.801914 0.171023 F\n0.801914 0.801914 0.828977 F\n0.808345 0.808345 0.500000 F\n",
"nsites": 18,
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"elements": [
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"F"
],
"chemical_system": "Cu-F-Li",
"density": 4.504822175110201,
"density_atomic": 0.0883587250616202,
"volume": 203.71502630268873,
"volume_molar": 6.8155586851216325,
"formula_full": "Li1 Cu5 F12",
"formula_reduced": "LiCu5F12",
"formula_anonymous": "AB5C12",
"energy": -80.65425676,
"energy_per_atom": -4.480792042222222,
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"updated_at": "2021-11-28T01:35:28.463000Z",
"spacegroup": 65
},
{
"id": "mp-755662",
"created_at": "2022-09-04T14:46:21.167827Z",
"structure_string": "Mn8 O8 F8\n1.0\n4.677872 0.000000 0.000000\n0.000000 5.624554 0.000000\n0.000000 5.523636 10.323448\nMn O F\n8 8 8\ndirect\n0.548517 0.523658 0.124295 Mn\n0.451483 0.476342 0.875705 Mn\n0.462679 0.024006 0.626281 Mn\n0.537321 0.975994 0.373719 Mn\n0.048517 0.476342 0.375705 Mn\n0.962679 0.975994 0.873719 Mn\n0.951483 0.523658 0.624295 Mn\n0.037321 0.024006 0.126281 Mn\n0.285579 0.158528 0.455998 O\n0.338684 0.180525 0.206994 O\n0.161316 0.180525 0.706994 O\n0.214421 0.158528 0.955998 O\n0.785579 0.841472 0.044002 O\n0.838684 0.819475 0.293006 O\n0.661316 0.819475 0.793006 O\n0.714421 0.841472 0.544002 O\n0.245181 0.637728 0.967865 F\n0.190664 0.672926 0.711539 F\n0.309336 0.672926 0.211539 F\n0.254819 0.637728 0.467865 F\n0.745181 0.362272 0.532135 F\n0.690664 0.327074 0.788461 F\n0.809336 0.327074 0.288461 F\n0.754819 0.362272 0.032135 F\n",
"nsites": 24,
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"elements": [
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"F"
],
"chemical_system": "F-Mn-O",
"density": 4.398562021154839,
"density_atomic": 0.08835884746391426,
"volume": 271.6196587987592,
"volume_molar": 6.815549243622085,
"formula_full": "Mn8 O8 F8",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -183.26736731,
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"updated_at": "2021-11-28T01:37:23.165000Z",
"spacegroup": 14
},
{
"id": "mp-1227732",
"created_at": "2022-09-04T14:47:59.056988Z",
"structure_string": "Ca3 La1 Mn4 O12\n1.0\n-5.455806 0.000180 0.005955\n0.005776 0.000127 -5.420084\n0.000252 -7.654395 0.000179\nCa La Mn O\n3 1 4 12\ndirect\n0.463708 0.490497 0.749992 Ca\n0.958471 0.008983 0.749981 Ca\n0.539043 0.508775 0.250009 Ca\n0.028839 0.995449 0.249988 La\n0.499692 0.999824 0.995795 Mn\n0.000845 0.500149 0.504813 Mn\n0.499844 0.999976 0.504384 Mn\n0.000817 0.500115 0.995105 Mn\n0.211264 0.209596 0.961643 O\n0.716232 0.284263 0.541446 O\n0.782425 0.782517 0.465302 O\n0.284158 0.715901 0.043484 O\n0.782391 0.782453 0.034700 O\n0.284197 0.715850 0.456486 O\n0.211268 0.209596 0.538353 O\n0.716254 0.284190 0.958552 O\n0.026198 0.579369 0.750039 O\n0.517321 0.919417 0.750013 O\n0.982923 0.437310 0.249957 O\n0.494112 0.075774 0.249957 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-La-Mn-O",
"density": 4.921772357850165,
"density_atomic": 0.0883597941132593,
"volume": 226.34729065081416,
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"formula_full": "Ca3 La1 Mn4 O12",
"formula_reduced": "Ca3LaMn4O12",
"formula_anonymous": "AB3C4D12",
"energy": -159.81116233,
"energy_per_atom": -7.9905581165,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:24.351000Z",
"spacegroup": 6
},
{
"id": "mp-1202378",
"created_at": "2022-09-04T14:45:42.267535Z",
"structure_string": "H26 C4 Cl4 O16 F2\n1.0\n8.554698 0.000000 0.000000\n3.219887 8.323984 0.000000\n4.041857 -1.521604 8.264397\nH C Cl O F\n26 4 4 16 2\ndirect\n0.853282 0.483445 0.733444 H\n0.146718 0.516555 0.266556 H\n0.633078 0.560484 0.705067 H\n0.366922 0.439516 0.294933 H\n0.763182 0.661322 0.641417 H\n0.236818 0.338678 0.358583 H\n0.018507 0.477152 0.806506 H\n0.981493 0.522848 0.193494 H\n0.004892 0.300836 0.765555 H\n0.995108 0.699164 0.234445 H\n0.820791 0.956154 0.929193 H\n0.179209 0.043846 0.070807 H\n0.996696 0.799359 0.810370 H\n0.003304 0.200641 0.189630 H\n0.781980 0.880774 0.536500 H\n0.218020 0.119226 0.463500 H\n0.796865 0.880717 0.702077 H\n0.203135 0.119283 0.297923 H\n0.443482 0.944023 0.792557 H\n0.556518 0.055977 0.207443 H\n0.323718 0.838196 0.831361 H\n0.676282 0.161804 0.168639 H\n0.191729 0.059882 0.746094 H\n0.808271 0.940118 0.253906 H\n0.022182 0.049270 0.730596 H\n0.977818 0.950730 0.269404 H\n0.399412 0.358224 0.780957 C\n0.600588 0.641776 0.219043 C\n0.295441 0.546987 0.795005 C\n0.704559 0.453013 0.204995 C\n0.543592 0.271758 0.571702 Cl\n0.456408 0.728242 0.428298 Cl\n0.534861 0.311235 0.886340 Cl\n0.465139 0.688765 0.113660 Cl\n0.131418 0.594424 0.808400 O\n0.868582 0.405576 0.191600 O\n0.388969 0.631170 0.786405 O\n0.611031 0.368830 0.213595 O\n0.767951 0.546952 0.651527 O\n0.232049 0.453048 0.348473 O\n0.932332 0.424069 0.806488 O\n0.067668 0.575931 0.193512 O\n0.907463 0.909755 0.812731 O\n0.092537 0.090245 0.187269 O\n0.730763 0.854425 0.646028 O\n0.269237 0.145575 0.353972 O\n0.312079 0.952800 0.850320 O\n0.687921 0.047200 0.149680 O\n0.106439 0.109792 0.696295 O\n0.893561 0.890208 0.303705 O\n0.269986 0.287893 0.843756 F\n0.730014 0.712107 0.156244 F\n",
"nsites": 52,
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],
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"density": 1.4391744351471787,
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"volume": 588.5008449439426,
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"formula_full": "H26 C4 Cl4 O16 F2",
"formula_reduced": "H13C2Cl2O8F",
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"spacegroup": 2
},
{
"id": "mp-758931",
"created_at": "2022-09-04T14:41:49.087514Z",
"structure_string": "Li2 Ni10 O6 F10\n1.0\n4.280301 -0.001470 4.273529\n-0.001324 4.279371 -4.273061\n-4.349393 4.349698 8.617078\nLi Ni O F\n2 10 6 10\ndirect\n0.622744 0.377153 0.131891 Li\n0.122731 0.877281 0.631105 Li\n0.507748 0.492265 0.475862 Ni\n0.008536 0.991569 0.974984 Ni\n0.816019 0.184452 0.551591 Ni\n0.056406 0.944264 0.321671 Ni\n0.555890 0.443885 0.821964 Ni\n0.316797 0.683352 0.051218 Ni\n0.055589 0.433764 0.321944 Ni\n0.555767 0.934035 0.822167 Ni\n0.566396 0.944054 0.321985 Ni\n0.065997 0.444039 0.822089 Ni\n0.701741 0.298027 0.428524 O\n0.202052 0.797705 0.929143 O\n0.702713 0.833354 0.428832 O\n0.201992 0.333111 0.929279 O\n0.166694 0.297606 0.428783 O\n0.666734 0.797974 0.929251 O\n0.189340 0.810596 0.431832 F\n0.689161 0.310682 0.931791 F\n0.934139 0.065832 0.197712 F\n0.434180 0.565730 0.697965 F\n0.421482 0.578390 0.194731 F\n0.920992 0.078981 0.694822 F\n0.962920 0.578880 0.194628 F\n0.462542 0.078573 0.694818 F\n0.421186 0.036977 0.194613 F\n0.921506 0.537478 0.694811 F\n",
"nsites": 28,
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"elements": [
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"formula_full": "Li2 Ni10 O6 F10",
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"updated_at": "2021-11-28T01:35:30.458000Z",
"spacegroup": 160
},
{
"id": "mp-849619",
"created_at": "2022-09-04T14:47:03.110092Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n-5.258280 0.000000 0.000000\n2.597718 4.589768 0.000000\n-0.036737 -0.188786 -20.163927\nLi Fe B O\n3 8 8 24\ndirect\n0.359664 0.332354 0.667885 Li\n0.332209 0.356998 0.920471 Li\n0.333749 0.359127 0.418090 Li\n0.323201 0.983439 0.810542 Fe\n0.322229 0.982067 0.310223 Fe\n0.991018 0.684806 0.937471 Fe\n0.993485 0.684763 0.436684 Fe\n0.984458 0.324735 0.560210 Fe\n0.999455 0.327866 0.059537 Fe\n0.685440 0.992309 0.686550 Fe\n0.672894 0.000711 0.183962 Fe\n0.660307 0.004094 0.935940 B\n0.664616 0.004764 0.435585 B\n0.989558 0.327042 0.813264 B\n0.990475 0.328304 0.311759 B\n0.004665 0.663019 0.685757 B\n0.999720 0.659243 0.185442 B\n0.327434 0.989582 0.562673 B\n0.335240 0.997459 0.061702 B\n0.725255 0.111068 0.788268 O\n0.727381 0.117447 0.283830 O\n0.912624 0.257915 0.958817 O\n0.421629 0.032577 0.913594 O\n0.918055 0.256368 0.458625 O\n0.427424 0.035988 0.412816 O\n0.020701 0.595376 0.831634 O\n0.280479 0.221465 0.570161 O\n0.018548 0.592914 0.332377 O\n0.300734 0.235647 0.059287 O\n0.220914 0.279233 0.821632 O\n0.214886 0.273444 0.322273 O\n0.740698 0.649000 0.684172 O\n0.767169 0.702362 0.183505 O\n0.648959 0.742465 0.935086 O\n0.036168 0.425107 0.663577 O\n0.649924 0.741460 0.434045 O\n0.989580 0.402115 0.163090 O\n0.596017 0.021415 0.581365 O\n0.598480 0.019102 0.084513 O\n0.111286 0.725046 0.538098 O\n0.116376 0.727491 0.039835 O\n0.256367 0.917930 0.708408 O\n0.268423 0.878585 0.211350 O\n",
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"volume": 486.64196656373724,
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"formula_full": "Li3 Fe8 B8 O24",
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{
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