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{
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{
"id": "mp-757366",
"created_at": "2022-09-04T14:39:35.811955Z",
"structure_string": "Li8 Co4 P8 O28\n1.0\n5.176746 0.167619 -0.064925\n0.510308 6.239286 0.291774\n-0.199608 0.178875 16.614837\nLi Co P O\n8 4 8 28\ndirect\n0.200103 0.557921 0.229370 Li\n0.200120 0.057856 0.729338 Li\n0.799925 0.942124 0.270631 Li\n0.799852 0.442140 0.770666 Li\n0.302115 0.517702 0.419635 Li\n0.301724 0.017548 0.919603 Li\n0.697927 0.982258 0.080354 Li\n0.698219 0.482469 0.580408 Li\n0.234611 0.565903 0.873336 Co\n0.765326 0.934136 0.626661 Co\n0.234792 0.066131 0.373214 Co\n0.765256 0.433821 0.126789 Co\n0.214080 0.732847 0.065118 P\n0.214316 0.232920 0.565078 P\n0.785934 0.767122 0.434885 P\n0.785651 0.267089 0.934923 P\n0.284404 0.076396 0.176353 P\n0.284343 0.576339 0.676360 P\n0.715670 0.423605 0.323641 P\n0.715598 0.923664 0.823639 P\n0.069366 0.788925 0.413380 O\n0.069096 0.288985 0.913440 O\n0.930660 0.711072 0.086639 O\n0.930867 0.211024 0.586550 O\n0.104842 0.286311 0.169155 O\n0.104880 0.786280 0.669149 O\n0.895222 0.213682 0.330839 O\n0.895079 0.713724 0.830848 O\n0.266039 0.238395 0.475024 O\n0.265607 0.738400 0.975043 O\n0.733989 0.261585 0.024977 O\n0.734359 0.761608 0.524954 O\n0.200400 0.913504 0.239922 O\n0.200162 0.413479 0.739890 O\n0.799690 0.586500 0.260088 O\n0.799774 0.086531 0.760106 O\n0.262612 0.978915 0.085271 O\n0.262590 0.478933 0.585264 O\n0.737428 0.521064 0.414731 O\n0.737382 0.021064 0.914732 O\n0.424587 0.393709 0.318477 O\n0.424511 0.893862 0.818469 O\n0.575492 0.106299 0.181506 O\n0.575415 0.606163 0.681540 O\n0.406774 0.587174 0.119679 O\n0.406733 0.087195 0.619713 O\n0.593276 0.912810 0.380317 O\n0.593201 0.412814 0.880293 O\n",
"nsites": 48,
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"elements": [
"Li",
"Co",
"P",
"O"
],
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"density_atomic": 0.08974344449332551,
"volume": 534.8580085264044,
"volume_molar": 6.710396279081849,
"formula_full": "Li8 Co4 P8 O28",
"formula_reduced": "Li2CoP2O7",
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"updated_at": "2021-11-28T01:34:29.177000Z",
"spacegroup": 2
},
{
"id": "mp-1200866",
"created_at": "2022-09-04T14:39:29.990285Z",
"structure_string": "Na4 Ti2 Si8 H8 O26\n1.0\n7.429985 0.000000 0.000000\n0.000000 7.429985 0.000000\n0.000000 0.000000 10.865665\nNa Ti Si H O\n4 2 8 8 26\ndirect\n0.500000 0.500000 0.169503 Na\n0.000000 0.000000 0.830497 Na\n0.500000 0.500000 0.830497 Na\n0.000000 0.000000 0.169503 Na\n0.000000 0.500000 0.218248 Ti\n0.500000 0.000000 0.781752 Ti\n0.259937 0.818369 0.355552 Si\n0.740063 0.181631 0.355552 Si\n0.759937 0.681631 0.644448 Si\n0.240063 0.318369 0.644448 Si\n0.818369 0.259937 0.644448 Si\n0.181631 0.740063 0.644448 Si\n0.681631 0.759937 0.355552 Si\n0.318369 0.240063 0.355552 Si\n0.222880 0.624445 0.009682 H\n0.777120 0.375555 0.009682 H\n0.722880 0.875555 0.990318 H\n0.277120 0.124445 0.990318 H\n0.624445 0.222880 0.990318 H\n0.375555 0.777120 0.990318 H\n0.875555 0.722880 0.009682 H\n0.124445 0.277120 0.009682 H\n0.464558 0.747876 0.326385 O\n0.535442 0.252124 0.326385 O\n0.964558 0.752124 0.673615 O\n0.035442 0.247876 0.673615 O\n0.747876 0.464558 0.673615 O\n0.252124 0.535442 0.673615 O\n0.752124 0.964558 0.326385 O\n0.247876 0.035442 0.326385 O\n0.117640 0.727407 0.263171 O\n0.882360 0.272593 0.263171 O\n0.617640 0.772593 0.736829 O\n0.382360 0.227407 0.736829 O\n0.727407 0.117640 0.736829 O\n0.272593 0.882360 0.736829 O\n0.772593 0.617640 0.263171 O\n0.227407 0.382360 0.263171 O\n0.000000 0.500000 0.057324 O\n0.500000 0.000000 0.942676 O\n0.215623 0.784377 0.500000 O\n0.784377 0.215623 0.500000 O\n0.715623 0.715623 0.500000 O\n0.284377 0.284377 0.500000 O\n0.353342 0.646658 0.000000 O\n0.646658 0.353342 0.000000 O\n0.853342 0.853342 0.000000 O\n0.146658 0.146658 0.000000 O\n",
"nsites": 48,
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"elements": [
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"Ti",
"Si",
"H",
"O"
],
"chemical_system": "H-Na-O-Si-Ti",
"density": 2.315495364342421,
"density_atomic": 0.08002193563910905,
"volume": 599.8355278042163,
"volume_molar": 7.52561246101226,
"formula_full": "Na4 Ti2 Si8 H8 O26",
"formula_reduced": "Na2TiSi4H4O13",
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"updated_at": "2021-11-28T01:34:40.611000Z",
"spacegroup": 90
},
{
"id": "mp-778083",
"created_at": "2022-09-04T14:39:35.143395Z",
"structure_string": "Li8 Mn1 Fe7 B8 O24\n1.0\n5.223812 0.000000 0.000000\n-0.031946 9.070909 0.000000\n-2.459062 -4.286369 10.357650\nLi Mn Fe B O\n8 1 7 8 24\ndirect\n0.023051 0.035622 0.417864 Li\n0.299250 0.284371 0.915917 Li\n0.486058 0.503493 0.663677 Li\n0.266046 0.249459 0.168047 Li\n0.521518 0.537110 0.415971 Li\n0.798758 0.781913 0.916622 Li\n0.984908 0.006261 0.667712 Li\n0.765943 0.749007 0.169189 Li\n0.981867 0.653278 0.633303 Mn\n0.003073 0.350128 0.377026 Fe\n0.271491 0.944028 0.884617 Fe\n0.484356 0.158313 0.635340 Fe\n0.247029 0.567767 0.132107 Fe\n0.509213 0.857235 0.383318 Fe\n0.779660 0.440498 0.884670 Fe\n0.745220 0.065284 0.130152 Fe\n0.017070 0.682677 0.373976 B\n0.272902 0.602388 0.876543 B\n0.234892 0.898374 0.127076 B\n0.475589 0.817098 0.627772 B\n0.515299 0.184014 0.374983 B\n0.769436 0.103858 0.878106 B\n0.733655 0.398182 0.125329 B\n0.980794 0.311581 0.625093 B\n0.027461 0.107829 0.865170 O\n0.111575 0.713808 0.849839 O\n0.174714 0.490161 0.916516 O\n0.088028 0.168742 0.615077 O\n0.107997 0.422359 0.594022 O\n0.242530 0.851071 0.669352 O\n0.264921 0.656341 0.344236 O\n0.527571 0.601168 0.859717 O\n0.605575 0.212512 0.848616 O\n0.398244 0.079866 0.416454 O\n0.391140 0.311864 0.359972 O\n0.674570 0.990459 0.917500 O\n0.339422 0.019002 0.097638 O\n0.576623 0.671577 0.612933 O\n0.604814 0.928097 0.596977 O\n0.397497 0.794719 0.164081 O\n0.463863 0.381122 0.114150 O\n0.743879 0.343292 0.663826 O\n0.764231 0.155288 0.346364 O\n0.902047 0.577410 0.415102 O\n0.889555 0.810594 0.360951 O\n0.838893 0.518467 0.095845 O\n0.895862 0.294514 0.162842 O\n0.965110 0.880998 0.116009 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2881440246457396,
"density_atomic": 0.0978006310599878,
"volume": 490.79437913399886,
"volume_molar": 6.157568407003641,
"formula_full": "Li8 Mn1 Fe7 B8 O24",
"formula_reduced": "Li8MnFe7(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -369.20373073,
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"updated_at": "2021-11-28T01:34:29.884000Z",
"spacegroup": 1
},
{
"id": "mp-1246991",
"created_at": "2022-09-04T14:39:34.979193Z",
"structure_string": "Sr8 Mg4 Si8 O28\n1.0\n7.970080 0.000000 0.000000\n0.000000 8.655747 -3.899501\n0.000000 0.043445 9.626967\nSr Mg Si O\n8 4 8 28\ndirect\n0.449183 0.724158 0.799279 Sr\n0.267324 0.451862 0.023515 Sr\n0.232676 0.951862 0.523515 Sr\n0.949183 0.775842 0.700721 Sr\n0.550817 0.275842 0.200721 Sr\n0.050817 0.224158 0.299279 Sr\n0.767324 0.048138 0.476485 Sr\n0.732676 0.548138 0.976485 Sr\n0.108657 0.834299 0.115842 Mg\n0.391343 0.334299 0.615842 Mg\n0.891343 0.165701 0.884158 Mg\n0.608657 0.665701 0.384158 Mg\n0.726271 0.464137 0.580535 Si\n0.039890 0.366722 0.708412 Si\n0.273729 0.535864 0.419465 Si\n0.539890 0.133278 0.791588 Si\n0.226271 0.035863 0.919465 Si\n0.960110 0.633278 0.291588 Si\n0.773729 0.964136 0.080535 Si\n0.460110 0.866722 0.208412 Si\n0.278720 0.952505 0.265321 O\n0.451466 0.147352 0.643343 O\n0.919356 0.489997 0.662734 O\n0.580644 0.989997 0.162734 O\n0.419356 0.010003 0.837266 O\n0.946497 0.797479 0.440383 O\n0.951466 0.352648 0.856657 O\n0.907844 0.961454 0.209198 O\n0.553503 0.297479 0.940383 O\n0.686166 0.624906 0.560564 O\n0.407844 0.538546 0.290802 O\n0.446497 0.702521 0.059617 O\n0.092156 0.038546 0.790802 O\n0.221280 0.452505 0.765321 O\n0.048534 0.647352 0.143343 O\n0.729153 0.303807 0.429330 O\n0.053503 0.202521 0.559617 O\n0.229153 0.196193 0.070670 O\n0.721280 0.047495 0.734679 O\n0.080644 0.510003 0.337266 O\n0.770847 0.803807 0.929330 O\n0.313834 0.375094 0.439436 O\n0.778720 0.547495 0.234679 O\n0.548534 0.852648 0.356657 O\n0.186166 0.875094 0.939436 O\n0.813834 0.124906 0.060564 O\n0.270847 0.696193 0.570670 O\n0.592156 0.461454 0.709198 O\n",
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],
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"volume": 665.4857761062071,
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"formula_full": "Sr8 Mg4 Si8 O28",
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"spacegroup": 14
},
{
"id": "mp-774663",
"created_at": "2022-09-04T14:39:30.252985Z",
"structure_string": "Na8 Ni4 P4 C4 O28\n1.0\n5.175867 0.000000 0.000000\n0.225515 10.983887 0.000000\n0.198484 3.162237 10.641361\nNa Ni P C O\n8 4 4 4 28\ndirect\n0.249951 0.899464 0.872300 Na\n0.750049 0.100536 0.127700 Na\n0.754157 0.379541 0.864440 Na\n0.219969 0.063519 0.348699 Na\n0.780031 0.936481 0.651301 Na\n0.247761 0.384425 0.376600 Na\n0.245843 0.620459 0.135560 Na\n0.752239 0.615575 0.623400 Na\n0.778010 0.796684 0.047169 Ni\n0.221990 0.203316 0.952831 Ni\n0.782162 0.294995 0.550139 Ni\n0.217838 0.705005 0.449861 Ni\n0.716684 0.088090 0.836386 P\n0.283316 0.911910 0.163614 P\n0.724421 0.585688 0.335325 P\n0.275579 0.414312 0.664675 P\n0.285485 0.835046 0.596111 C\n0.286587 0.338759 0.088641 C\n0.713413 0.661241 0.911359 C\n0.714515 0.164954 0.403889 C\n0.783972 0.943384 0.874771 O\n0.133710 0.839763 0.086325 O\n0.423509 0.103885 0.866045 O\n0.576491 0.896115 0.133955 O\n0.866290 0.160237 0.913675 O\n0.201683 0.369964 0.805337 O\n0.226207 0.866536 0.305462 O\n0.216028 0.056616 0.125229 O\n0.478403 0.289758 0.037953 O\n0.473511 0.787202 0.542964 O\n0.054266 0.814037 0.563537 O\n0.061045 0.307392 0.056496 O\n0.671538 0.098269 0.330571 O\n0.684978 0.594327 0.838974 O\n0.328462 0.901731 0.669429 O\n0.315022 0.405673 0.161026 O\n0.938955 0.692608 0.943504 O\n0.945734 0.185963 0.436463 O\n0.526489 0.212798 0.457036 O\n0.521597 0.710242 0.962047 O\n0.773793 0.133464 0.694538 O\n0.798317 0.630036 0.194663 O\n0.795369 0.442047 0.381980 O\n0.135467 0.339347 0.587436 O\n0.427096 0.603169 0.353289 O\n0.572904 0.396831 0.646711 O\n0.864533 0.660653 0.412564 O\n0.204631 0.557953 0.618020 O\n",
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"formula_full": "Na8 Ni4 P4 C4 O28",
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},
{
"id": "mp-628633",
"created_at": "2022-09-04T14:39:33.603641Z",
"structure_string": "Se16 S8 N16 Cl8\n1.0\n8.282753 0.000000 0.000000\n0.000000 8.851776 0.000000\n0.000000 0.000000 15.518924\nSe S N Cl\n16 8 16 8\ndirect\n0.820531 0.964339 0.078117 Se\n0.320531 0.035661 0.421883 Se\n0.054053 0.299321 0.545261 Se\n0.554053 0.200679 0.545261 Se\n0.054053 0.799321 0.954739 Se\n0.945947 0.200679 0.045261 Se\n0.945947 0.700679 0.454739 Se\n0.554053 0.700679 0.954739 Se\n0.179469 0.035661 0.921883 Se\n0.445947 0.299321 0.045261 Se\n0.679469 0.964339 0.578117 Se\n0.445947 0.799321 0.454739 Se\n0.179469 0.535661 0.578117 Se\n0.820531 0.464339 0.421883 Se\n0.679469 0.464339 0.921883 Se\n0.320531 0.535661 0.078117 Se\n0.513010 0.409759 0.219139 S\n0.513010 0.909759 0.280861 S\n0.986990 0.909759 0.780861 S\n0.486990 0.090241 0.719139 S\n0.486990 0.590241 0.780861 S\n0.013010 0.590241 0.280861 S\n0.013010 0.090241 0.219139 S\n0.986990 0.409759 0.719139 S\n0.540256 0.281099 0.151154 N\n0.101016 0.040380 0.812158 N\n0.959744 0.281099 0.651154 N\n0.398984 0.540380 0.187842 N\n0.601016 0.959620 0.687842 N\n0.898984 0.959620 0.187842 N\n0.959744 0.781099 0.848846 N\n0.540256 0.781099 0.348846 N\n0.398984 0.040380 0.312158 N\n0.601016 0.459620 0.812158 N\n0.040256 0.218901 0.151154 N\n0.101016 0.540380 0.687842 N\n0.459744 0.718901 0.848846 N\n0.898984 0.459620 0.312158 N\n0.040256 0.718901 0.348846 N\n0.459744 0.218901 0.651154 N\n0.280987 0.904220 0.084483 Cl\n0.280987 0.404220 0.415517 Cl\n0.780987 0.595780 0.084483 Cl\n0.719013 0.595780 0.584483 Cl\n0.219013 0.904220 0.584483 Cl\n0.219013 0.404220 0.915517 Cl\n0.780987 0.095780 0.415517 Cl\n0.719013 0.095780 0.915517 Cl\n",
"nsites": 48,
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"formula_full": "Se16 S8 N16 Cl8",
"formula_reduced": "Se2SN2Cl",
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"energy": -233.1428697,
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},
{
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{
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{
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}