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{
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{
"id": "mp-778991",
"created_at": "2022-09-04T14:42:15.685401Z",
"structure_string": "Li4 Mn4 P8 H4 O28\n1.0\n0.410633 -0.953623 7.381726\n8.891585 5.689891 0.544844\n-4.003941 5.963500 -0.750181\nLi Mn P H O\n4 4 8 4 28\ndirect\n0.104277 0.285294 0.113087 Li\n0.103917 0.785398 0.612738 Li\n0.895696 0.714732 0.886884 Li\n0.896099 0.214571 0.387308 Li\n0.696778 0.009692 0.719290 Mn\n0.303222 0.990306 0.280710 Mn\n0.696351 0.509834 0.219215 Mn\n0.303756 0.490115 0.780814 Mn\n0.680410 0.284121 0.963551 P\n0.679878 0.784185 0.463176 P\n0.319567 0.715879 0.036457 P\n0.320126 0.215809 0.536803 P\n0.139445 0.582707 0.298622 P\n0.139540 0.082792 0.798607 P\n0.860590 0.417294 0.701423 P\n0.860427 0.917215 0.201357 P\n0.694595 0.586523 0.618138 H\n0.694625 0.086532 0.118227 H\n0.305432 0.413478 0.381861 H\n0.305341 0.913477 0.881766 H\n0.627072 0.143756 0.936387 O\n0.626863 0.643741 0.436197 O\n0.372904 0.856251 0.063606 O\n0.373165 0.356251 0.563793 O\n0.171636 0.104644 0.012765 O\n0.171711 0.604655 0.512780 O\n0.828308 0.895370 0.987199 O\n0.828338 0.395336 0.487257 O\n0.844248 0.307709 0.132350 O\n0.843625 0.808033 0.632040 O\n0.155717 0.692301 0.867683 O\n0.156386 0.191972 0.367928 O\n0.523794 0.377207 0.983522 O\n0.523101 0.877182 0.482872 O\n0.476182 0.622795 0.016482 O\n0.476899 0.122806 0.517116 O\n0.232802 0.452721 0.251879 O\n0.232735 0.952804 0.751794 O\n0.767222 0.547287 0.748129 O\n0.767234 0.047200 0.248191 O\n0.743462 0.310525 0.770143 O\n0.743161 0.810436 0.269819 O\n0.256543 0.689482 0.229890 O\n0.256822 0.189566 0.730147 O\n0.057551 0.406936 0.821132 O\n0.057352 0.906737 0.321111 O\n0.942465 0.593065 0.178926 O\n0.942627 0.093274 0.678829 O\n",
"nsites": 48,
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"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
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"density": 2.848625451514051,
"density_atomic": 0.08692210141463529,
"volume": 552.2185867439017,
"volume_molar": 6.92820429095843,
"formula_full": "Li4 Mn4 P8 H4 O28",
"formula_reduced": "LiMnP2HO7",
"formula_anonymous": "ABCD2E7",
"energy": -356.56332487000003,
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"energy_uncorrected": -330.65532487,
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"is_magnetic": true,
"total_magnetization": 6.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.029000Z",
"spacegroup": 2
},
{
"id": "mp-21622",
"created_at": "2022-09-04T14:42:16.347536Z",
"structure_string": "Na24 In8 As16\n1.0\n7.603701 0.000000 0.000000\n0.000000 9.802042 0.000000\n0.000000 0.785495 15.871838\nNa In As\n24 8 16\ndirect\n0.151322 0.873869 0.703026 Na\n0.651322 0.126131 0.796974 Na\n0.848678 0.126131 0.296974 Na\n0.348678 0.873869 0.203026 Na\n0.488872 0.560669 0.105343 Na\n0.988872 0.439331 0.394657 Na\n0.511128 0.439331 0.894657 Na\n0.011128 0.560669 0.605343 Na\n0.968155 0.187596 0.648805 Na\n0.468155 0.812404 0.851195 Na\n0.031845 0.812404 0.351195 Na\n0.531845 0.187596 0.148805 Na\n0.847355 0.383221 0.046740 Na\n0.347355 0.616779 0.453260 Na\n0.152645 0.616779 0.953260 Na\n0.652645 0.383221 0.546740 Na\n0.973900 0.933226 0.894543 Na\n0.473900 0.066774 0.605457 Na\n0.026100 0.066774 0.105457 Na\n0.526100 0.933226 0.394543 Na\n0.008320 0.320964 0.862055 Na\n0.508320 0.679036 0.637945 Na\n0.991680 0.679036 0.137945 Na\n0.491680 0.320964 0.362055 Na\n0.640361 0.874791 0.041454 In\n0.140361 0.125209 0.458546 In\n0.359639 0.125209 0.958546 In\n0.859639 0.874791 0.541454 In\n0.653783 0.637844 0.290489 In\n0.153783 0.362156 0.209511 In\n0.346217 0.362156 0.709511 In\n0.846217 0.637844 0.790489 In\n0.221864 0.871699 0.522997 As\n0.721864 0.128301 0.977003 As\n0.778136 0.128301 0.477003 As\n0.278136 0.871699 0.022997 As\n0.710385 0.406556 0.726009 As\n0.210385 0.593444 0.773991 As\n0.289615 0.593444 0.273991 As\n0.789615 0.406556 0.226009 As\n0.762967 0.651225 0.960118 As\n0.262967 0.348775 0.539882 As\n0.237033 0.348775 0.039882 As\n0.737033 0.651225 0.460118 As\n0.758029 0.877830 0.707214 As\n0.258029 0.122170 0.792786 As\n0.241971 0.122170 0.292786 As\n0.741971 0.877830 0.207214 As\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Na",
"In",
"As"
],
"chemical_system": "As-In-Na",
"density": 3.746588787444576,
"density_atomic": 0.0405762983757704,
"volume": 1182.9566008086772,
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"formula_full": "Na24 In8 As16",
"formula_reduced": "Na3InAs2",
"formula_anonymous": "AB2C3",
"energy": -149.13667155,
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"band_gap": 0.1482000000000001,
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"updated_at": "2021-11-28T01:35:30.757000Z",
"spacegroup": 14
},
{
"id": "mp-26413",
"created_at": "2022-09-04T14:42:15.358876Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n13.878424 0.000000 0.000000\n0.000000 5.132317 0.000000\n0.000000 0.359273 8.025636\nLi Mn P O\n8 4 8 28\ndirect\n0.092135 0.180830 0.861212 Li\n0.690796 0.743919 0.831132 Li\n0.190796 0.756081 0.668868 Li\n0.592135 0.319170 0.638788 Li\n0.407865 0.680830 0.361212 Li\n0.809204 0.243919 0.331132 Li\n0.309204 0.256081 0.168868 Li\n0.907865 0.819170 0.138788 Li\n0.836390 0.210382 0.770611 Mn\n0.336390 0.289618 0.729389 Mn\n0.663610 0.710382 0.270611 Mn\n0.163610 0.789618 0.229389 Mn\n0.674709 0.239597 0.035859 P\n0.027222 0.297991 0.220948 P\n0.527222 0.202009 0.279052 P\n0.174709 0.260403 0.464141 P\n0.325291 0.760403 0.964141 P\n0.972778 0.702009 0.779052 P\n0.472778 0.797991 0.720948 P\n0.825291 0.739597 0.535859 P\n0.703437 0.528590 0.044767 O\n0.561487 0.226144 0.080981 O\n0.101542 0.141915 0.121332 O\n0.727492 0.062588 0.165412 O\n0.296563 0.471410 0.955233 O\n0.438513 0.773856 0.919019 O\n0.898458 0.858085 0.878668 O\n0.272508 0.937412 0.834588 O\n0.687643 0.141179 0.858672 O\n0.968415 0.406516 0.822638 O\n0.072144 0.821899 0.781095 O\n0.572144 0.678101 0.718905 O\n0.468415 0.093484 0.677362 O\n0.772508 0.562588 0.665412 O\n0.187643 0.358821 0.641328 O\n0.398458 0.641915 0.621332 O\n0.938513 0.726144 0.580981 O\n0.796563 0.028590 0.544767 O\n0.203437 0.971410 0.455233 O\n0.061487 0.273856 0.419019 O\n0.601542 0.358085 0.378668 O\n0.812357 0.641179 0.358672 O\n0.227492 0.437412 0.334588 O\n0.531585 0.906516 0.322638 O\n0.427856 0.321899 0.281095 O\n0.927856 0.178101 0.218905 O\n0.031585 0.593484 0.177362 O\n0.312357 0.858821 0.141328 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8207146988581635,
"density_atomic": 0.08396690671826255,
"volume": 571.6537845208027,
"volume_molar": 7.172040742439547,
"formula_full": "Li8 Mn4 P8 O28",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -360.80325449,
"energy_per_atom": -7.516734468541666,
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"updated_at": "2021-11-28T01:35:46.793000Z",
"spacegroup": 14
},
{
"id": "mp-1179297",
"created_at": "2022-09-04T14:42:17.063435Z",
"structure_string": "Si8 Sb4 C28 Cl8\n1.0\n22.701236 0.000000 0.000000\n0.000000 6.170949 0.000000\n0.000000 4.453895 6.738216\nSi Sb C Cl\n8 4 28 8\ndirect\n0.068716 0.222605 0.356773 Si\n0.431284 0.222605 0.856773 Si\n0.931284 0.777395 0.643227 Si\n0.568716 0.777395 0.143227 Si\n0.192696 0.223297 0.427215 Si\n0.307304 0.223297 0.927215 Si\n0.807304 0.776703 0.572785 Si\n0.692696 0.776703 0.072785 Si\n0.144678 0.698530 0.763074 Sb\n0.355322 0.698530 0.263074 Sb\n0.855322 0.301470 0.236926 Sb\n0.644678 0.301470 0.736926 Sb\n0.132721 0.009805 0.464402 C\n0.367279 0.009805 0.964402 C\n0.867279 0.990195 0.535598 C\n0.632721 0.990195 0.035598 C\n0.945231 0.401766 0.114802 C\n0.554769 0.401766 0.614802 C\n0.054769 0.598234 0.885198 C\n0.445231 0.598234 0.385198 C\n0.000464 0.314509 0.205803 C\n0.499536 0.314509 0.705803 C\n0.999536 0.685491 0.794197 C\n0.500464 0.685491 0.294197 C\n0.053234 0.419557 0.091350 C\n0.446766 0.419557 0.591350 C\n0.946766 0.580443 0.908650 C\n0.553234 0.580443 0.408650 C\n0.294081 0.246898 0.148887 C\n0.205919 0.246898 0.648887 C\n0.705919 0.753102 0.851113 C\n0.794081 0.753102 0.351113 C\n0.265508 0.228921 0.308312 C\n0.234492 0.228921 0.808312 C\n0.734492 0.771079 0.691688 C\n0.765508 0.771079 0.191688 C\n0.320143 0.352696 0.247803 C\n0.179857 0.352696 0.747803 C\n0.679857 0.647304 0.752197 C\n0.820143 0.647304 0.252197 C\n0.937192 0.595136 0.489983 Cl\n0.562808 0.595136 0.989983 Cl\n0.062808 0.404864 0.510017 Cl\n0.437192 0.404864 0.010017 Cl\n0.182250 0.623758 0.217107 Cl\n0.317750 0.623758 0.717107 Cl\n0.817750 0.376242 0.782893 Cl\n0.682250 0.376242 0.282893 Cl\n",
"nsites": 48,
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"elements": [
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"Sb",
"C",
"Cl"
],
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"volume": 943.9443457620238,
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"formula_full": "Si8 Sb4 C28 Cl8",
"formula_reduced": "Si2SbC7Cl2",
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"energy": -309.42377636,
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"spacegroup": 14
},
{
"id": "mp-1350597",
"created_at": "2022-09-04T14:42:13.623867Z",
"structure_string": "Be16 F32\n1.0\n12.621605 0.000000 0.000000\n0.000000 6.930184 0.000000\n0.000000 3.360353 6.329918\nBe F\n16 32\ndirect\n0.892619 0.450555 0.642793 Be\n0.834610 0.007790 0.904549 Be\n0.892984 0.556213 0.185106 Be\n0.897803 0.087233 0.266015 Be\n0.602508 0.413579 0.234360 Be\n0.606314 0.944976 0.318793 Be\n0.666502 0.492529 0.595190 Be\n0.607911 0.048350 0.859503 Be\n0.397803 0.912767 0.733985 Be\n0.392984 0.443787 0.814894 Be\n0.334610 0.992210 0.095451 Be\n0.392619 0.549445 0.357207 Be\n0.107911 0.951650 0.140497 Be\n0.166502 0.507471 0.404810 Be\n0.106314 0.055024 0.681207 Be\n0.102508 0.586421 0.765640 Be\n0.904520 0.193555 0.735296 F\n0.900583 0.555565 0.392249 F\n0.889192 0.773338 0.988976 F\n0.890561 0.351473 0.172558 F\n0.723259 0.004383 0.814644 F\n0.860587 0.965803 0.483397 F\n0.518778 0.957265 0.778736 F\n0.825318 0.044541 0.102908 F\n0.675814 0.460072 0.394093 F\n0.981784 0.539884 0.724635 F\n0.640033 0.527508 0.016767 F\n0.777086 0.492330 0.688342 F\n0.606887 0.147880 0.333785 F\n0.611666 0.726500 0.513245 F\n0.599177 0.948470 0.109251 F\n0.390561 0.648527 0.827442 F\n0.596112 0.305698 0.762674 F\n0.360587 0.034197 0.516603 F\n0.389192 0.226662 0.011024 F\n0.404520 0.806445 0.264704 F\n0.325318 0.955459 0.897092 F\n0.400583 0.444435 0.607751 F\n0.223259 0.995617 0.185356 F\n0.018778 0.042735 0.221264 F\n0.277086 0.507670 0.311658 F\n0.099177 0.051530 0.890749 F\n0.175814 0.539928 0.605907 F\n0.096112 0.694302 0.237326 F\n0.481784 0.460116 0.275365 F\n0.111666 0.273500 0.486755 F\n0.140033 0.472492 0.983233 F\n0.106887 0.852120 0.666215 F\n",
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"spacegroup": 14
},
{
"id": "mp-651301",
"created_at": "2022-09-04T14:42:21.404594Z",
"structure_string": "Na4 In4 Mo8 O32\n1.0\n7.285333 0.000000 0.000000\n-1.154831 7.199249 0.000000\n-0.530397 -0.618931 15.041849\nNa In Mo O\n4 4 8 32\ndirect\n0.481644 0.317709 0.126390 Na\n0.518356 0.682291 0.873610 Na\n0.036969 0.695170 0.620127 Na\n0.963031 0.304830 0.379873 Na\n0.323641 0.693327 0.389356 In\n0.676359 0.306673 0.610644 In\n0.813836 0.720995 0.086399 In\n0.186164 0.279005 0.913601 In\n0.471416 0.237028 0.382589 Mo\n0.528584 0.762972 0.617411 Mo\n0.335048 0.769195 0.139013 Mo\n0.951741 0.246533 0.114282 Mo\n0.048259 0.753467 0.885718 Mo\n0.843013 0.767711 0.349312 Mo\n0.156987 0.232289 0.650688 Mo\n0.664952 0.230805 0.860987 Mo\n0.618856 0.680107 0.391444 O\n0.417812 0.712987 0.716986 O\n0.397105 0.007386 0.156563 O\n0.340831 0.718604 0.532244 O\n0.381144 0.319893 0.608556 O\n0.704121 0.613282 0.601794 O\n0.978760 0.365389 0.609730 O\n0.826170 0.757101 0.229603 O\n0.015786 0.240330 0.226236 O\n0.316284 0.660692 0.244925 O\n0.888431 0.272156 0.920834 O\n0.172641 0.305445 0.058194 O\n0.487674 0.324808 0.925203 O\n0.826718 0.020010 0.079414 O\n0.906649 0.995519 0.389221 O\n0.111569 0.727844 0.079166 O\n0.361709 0.996430 0.381864 O\n0.582188 0.287013 0.283014 O\n0.659169 0.281396 0.467756 O\n0.602895 0.992614 0.843437 O\n0.202393 0.579701 0.897438 O\n0.021240 0.634611 0.390270 O\n0.797607 0.420299 0.102562 O\n0.683716 0.339308 0.755075 O\n0.984214 0.759670 0.773764 O\n0.638291 0.003570 0.618136 O\n0.173282 0.979990 0.920586 O\n0.512326 0.675192 0.074797 O\n0.295879 0.386718 0.398206 O\n0.093351 0.004481 0.610779 O\n0.173830 0.242899 0.770397 O\n0.827359 0.694555 0.941806 O\n",
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"elements": [
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"formula_full": "Na4 In4 Mo8 O32",
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"energy": -359.34055695,
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},
{
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