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{
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{
"id": "mp-1223564",
"created_at": "2022-09-04T14:45:38.855054Z",
"structure_string": "K1 Mg3 Al1 Si3 H2 O12\n1.0\n5.361467 0.000000 0.000000\n2.680143 4.646144 0.000000\n1.001699 1.730228 10.388615\nK Mg Al Si H O\n1 3 1 3 2 12\ndirect\n0.999006 0.995292 0.978642 K\n0.336984 0.827681 0.506271 Mg\n0.666104 0.160233 0.505263 Mg\n0.997804 0.504178 0.505679 Mg\n0.665827 0.734566 0.768301 Al\n0.333556 0.398900 0.772619 Si\n0.331680 0.267489 0.234597 Si\n0.664528 0.599631 0.234825 Si\n0.999382 0.097734 0.690909 H\n0.012002 0.902881 0.305046 H\n0.664565 0.796347 0.599809 O\n0.335062 0.456960 0.612323 O\n0.331344 0.213013 0.389553 O\n0.664372 0.539528 0.389766 O\n0.012653 0.467427 0.827461 O\n0.997935 0.466916 0.175720 O\n0.564750 0.058119 0.828510 O\n0.421154 0.610372 0.828345 O\n0.486829 0.955404 0.176066 O\n0.508931 0.445382 0.174380 O\n0.000050 0.132882 0.597923 O\n0.005482 0.869064 0.397993 O\n",
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"formula_full": "K1 Mg3 Al1 Si3 H2 O12",
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},
{
"id": "mp-753955",
"created_at": "2022-09-04T14:45:32.792203Z",
"structure_string": "K3 H8 Rh1 C4 Cl2 O12\n1.0\n5.994975 5.809252 0.000000\n-5.994975 5.809252 0.000000\n0.000000 2.913700 5.752396\nK H Rh C Cl O\n3 8 1 4 2 12\ndirect\n0.500000 0.500000 0.000000 K\n0.769214 0.230786 0.500000 K\n0.230786 0.769214 0.500000 K\n0.873061 0.545611 0.978472 H\n0.545611 0.873061 0.978472 H\n0.377173 0.869732 0.923463 H\n0.869732 0.377173 0.923463 H\n0.622827 0.130268 0.076537 H\n0.130268 0.622827 0.076537 H\n0.454389 0.126939 0.021528 H\n0.126939 0.454389 0.021528 H\n0.000000 0.000000 0.000000 Rh\n0.702779 0.831762 0.392291 C\n0.831762 0.702779 0.392291 C\n0.297221 0.168238 0.607709 C\n0.168238 0.297221 0.607709 C\n0.861403 0.861403 0.820674 Cl\n0.138597 0.138597 0.179326 Cl\n0.572994 0.181830 0.955567 O\n0.181830 0.572994 0.955567 O\n0.787276 0.554872 0.532268 O\n0.554872 0.787276 0.532268 O\n0.762639 0.985159 0.240038 O\n0.985159 0.762639 0.240038 O\n0.237361 0.014841 0.759962 O\n0.014841 0.237361 0.759962 O\n0.445128 0.212724 0.467732 O\n0.212724 0.445128 0.467732 O\n0.818170 0.427006 0.044433 O\n0.427006 0.818170 0.044433 O\n",
"nsites": 30,
"nelements": 6,
"elements": [
"K",
"H",
"Rh",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-K-O-Rh",
"density": 2.2346888556842797,
"density_atomic": 0.0748746647570562,
"volume": 400.6695735779277,
"volume_molar": 8.042961901118192,
"formula_full": "K3 H8 Rh1 C4 Cl2 O12",
"formula_reduced": "K3H8RhC4(ClO6)2",
"formula_anonymous": "AB2C3D4E8F12",
"energy": -183.8809017,
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"total_magnetization": 9.44e-05,
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"updated_at": "2021-11-28T01:36:58.769000Z",
"spacegroup": 12
},
{
"id": "mp-1228969",
"created_at": "2022-09-04T14:45:28.649462Z",
"structure_string": "Ba16 Ca2 H1 C12 N25 O4\n1.0\n12.756111 -5.055240 0.000000\n12.756111 5.055240 0.000000\n10.752722 0.000000 8.523660\nBa Ca H C N O\n16 2 1 12 25 4\ndirect\n0.849510 0.849510 0.849510 Ba\n0.351270 0.351270 0.351270 Ba\n0.648730 0.648730 0.648730 Ba\n0.150490 0.150490 0.150490 Ba\n0.999832 0.139466 0.726052 Ba\n0.497444 0.649244 0.206155 Ba\n0.726052 0.999832 0.139466 Ba\n0.206155 0.497444 0.649244 Ba\n0.139466 0.726052 0.999832 Ba\n0.649244 0.206155 0.497444 Ba\n0.502556 0.350756 0.793845 Ba\n0.000168 0.860534 0.273948 Ba\n0.793845 0.502556 0.350756 Ba\n0.273948 0.000168 0.860534 Ba\n0.350756 0.793845 0.502556 Ba\n0.860534 0.273948 0.000168 Ba\n0.749534 0.749534 0.749534 Ca\n0.250466 0.250466 0.250466 Ca\n0.500000 0.500000 0.500000 H\n0.852675 0.470319 0.066928 C\n0.357592 0.968691 0.561373 C\n0.066928 0.852675 0.470319 C\n0.561373 0.357592 0.968691 C\n0.470319 0.066928 0.852675 C\n0.968691 0.561373 0.357592 C\n0.642408 0.031309 0.438627 C\n0.147325 0.529681 0.933072 C\n0.438627 0.642408 0.031309 C\n0.933072 0.147325 0.529681 C\n0.031309 0.438627 0.642408 C\n0.529681 0.933072 0.147325 C\n0.554301 0.925039 0.884387 N\n0.058084 0.421564 0.381842 N\n0.884387 0.554301 0.925039 N\n0.381842 0.058084 0.421564 N\n0.925039 0.884387 0.554301 N\n0.421564 0.381842 0.058084 N\n0.941916 0.578436 0.618158 N\n0.445699 0.074961 0.115613 N\n0.618158 0.941916 0.578436 N\n0.115613 0.445699 0.074961 N\n0.578436 0.618158 0.941916 N\n0.074961 0.115613 0.445699 N\n0.702434 0.329142 0.877659 N\n0.210668 0.815123 0.388568 N\n0.877659 0.702434 0.329142 N\n0.388568 0.210668 0.815123 N\n0.329142 0.877659 0.702434 N\n0.815123 0.388568 0.210668 N\n0.789332 0.184877 0.611432 N\n0.297566 0.670858 0.122341 N\n0.611432 0.789332 0.184877 N\n0.122341 0.297566 0.670858 N\n0.184877 0.611432 0.789332 N\n0.670858 0.122341 0.297566 N\n0.000000 0.000000 0.000000 N\n0.915065 0.915065 0.915065 O\n0.419317 0.419317 0.419317 O\n0.580683 0.580683 0.580683 O\n0.084935 0.084935 0.084935 O\n",
"nsites": 60,
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"elements": [
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"Ca",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ba-C-Ca-H-N-O",
"density": 4.284939628956469,
"density_atomic": 0.05458019317601897,
"volume": 1099.29988350357,
"volume_molar": 11.033564393183504,
"formula_full": "Ba16 Ca2 H1 C12 N25 O4",
"formula_reduced": "Ba16Ca2HC12N25O4",
"formula_anonymous": "AB2C4D12E16F25",
"energy": -449.59572074,
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"band_gap": 1.9597,
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"updated_at": "2021-11-28T01:36:58.645000Z",
"spacegroup": 148
},
{
"id": "mp-1177589",
"created_at": "2022-09-04T14:45:25.102194Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n10.456161 0.000000 0.008123\n0.000000 6.085208 0.000000\n0.011153 0.000000 14.288090\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.997790 0.499247 0.667117 Li\n0.998832 0.000326 0.999597 Li\n0.998832 0.499674 0.999597 Li\n0.998897 0.999523 0.333080 Li\n0.998897 0.500477 0.333080 Li\n0.997790 0.000753 0.667117 Li\n0.501845 0.999793 0.500625 Li\n0.501845 0.500207 0.500625 Li\n0.500878 0.999772 0.166529 Li\n0.500878 0.500228 0.166529 Li\n0.501501 0.999209 0.832997 Li\n0.501501 0.500791 0.832997 Li\n0.218851 0.750000 0.493388 Mn\n0.218631 0.750000 0.826627 Mn\n0.280990 0.250000 0.660096 Mn\n0.280428 0.250000 0.326099 Mn\n0.218777 0.750000 0.159294 Fe\n0.281173 0.250000 0.992247 Fe\n0.719733 0.750000 0.008374 Fe\n0.719772 0.750000 0.341413 Fe\n0.723950 0.750000 0.674471 Co\n0.777096 0.250000 0.839958 Co\n0.779707 0.250000 0.505811 Co\n0.781948 0.250000 0.172685 Co\n0.090801 0.250000 0.806470 P\n0.092506 0.250000 0.138529 P\n0.089669 0.250000 0.472082 P\n0.407827 0.750000 0.304323 P\n0.410236 0.750000 0.638949 P\n0.407446 0.750000 0.973719 P\n0.596327 0.250000 0.360536 P\n0.595759 0.250000 0.027465 P\n0.597009 0.250000 0.693835 P\n0.903538 0.750000 0.861102 P\n0.904308 0.750000 0.193984 P\n0.903316 0.750000 0.528262 P\n0.041920 0.750000 0.235814 O\n0.040485 0.750000 0.570602 O\n0.040789 0.750000 0.903043 O\n0.093851 0.250000 0.579615 O\n0.096579 0.250000 0.913984 O\n0.094667 0.250000 0.245938 O\n0.163844 0.046856 0.094435 O\n0.163844 0.453144 0.094435 O\n0.160267 0.047987 0.427245 O\n0.160267 0.452013 0.427245 O\n0.161077 0.048098 0.760906 O\n0.161077 0.451902 0.760906 O\n0.339328 0.548120 0.594044 O\n0.339328 0.951880 0.594044 O\n0.337038 0.548189 0.259485 O\n0.337038 0.951811 0.259485 O\n0.336565 0.546568 0.929725 O\n0.336565 0.953432 0.929725 O\n0.404874 0.750000 0.411940 O\n0.404887 0.750000 0.081196 O\n0.405256 0.750000 0.746485 O\n0.459114 0.250000 0.402830 O\n0.458009 0.250000 0.068571 O\n0.459677 0.250000 0.736300 O\n0.545740 0.750000 0.263747 O\n0.544390 0.750000 0.931341 O\n0.548241 0.750000 0.598485 O\n0.598676 0.250000 0.253033 O\n0.599165 0.250000 0.919736 O\n0.598929 0.250000 0.586312 O\n0.666774 0.047940 0.072410 O\n0.667275 0.047754 0.405473 O\n0.667525 0.046207 0.738252 O\n0.667525 0.453792 0.738252 O\n0.666774 0.452060 0.072410 O\n0.667275 0.452246 0.405473 O\n0.833501 0.545484 0.904837 O\n0.833501 0.954516 0.904837 O\n0.833808 0.545705 0.238290 O\n0.832321 0.545869 0.572671 O\n0.833808 0.954295 0.238290 O\n0.832321 0.954131 0.572671 O\n0.901840 0.750000 0.753207 O\n0.902749 0.750000 0.420876 O\n0.903164 0.750000 0.086361 O\n0.952618 0.250000 0.766557 O\n0.954719 0.250000 0.097405 O\n0.951732 0.250000 0.431472 O\n",
"nsites": 84,
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"elements": [
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],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4737245306182194,
"density_atomic": 0.09239696010321294,
"volume": 909.120818543889,
"volume_molar": 6.517682782282997,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
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"energy": -632.77405391,
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"updated_at": "2021-11-28T01:37:06.917000Z",
"spacegroup": 6
},
{
"id": "mp-1177317",
"created_at": "2022-09-04T14:45:30.437130Z",
"structure_string": "Li4 Ti1 Fe3 Sn2 P6 O24\n1.0\n9.306202 0.309983 0.432211\n4.962100 7.848675 0.355573\n5.132473 2.859130 7.422403\nLi Ti Fe Sn P O\n4 1 3 2 6 24\ndirect\n0.796276 0.130470 0.401696 Li\n0.293273 0.914327 0.626915 Li\n0.644798 0.293846 0.897192 Li\n0.889829 0.642321 0.304206 Li\n0.850692 0.839225 0.856519 Ti\n0.169137 0.152481 0.154917 Fe\n0.331122 0.352061 0.313411 Fe\n0.645529 0.653813 0.662566 Fe\n0.041088 0.021323 0.013974 Sn\n0.455092 0.502260 0.469763 Sn\n0.035518 0.749284 0.455925 P\n0.462522 0.037345 0.752540 P\n0.231064 0.552759 0.953979 P\n0.546072 0.952228 0.237140 P\n0.949436 0.236424 0.543610 P\n0.749387 0.447497 0.042329 P\n0.154152 0.189106 0.512371 O\n0.167908 0.554921 0.147003 O\n0.096473 0.907950 0.263350 O\n0.537573 0.152944 0.171994 O\n0.985928 0.803333 0.610032 O\n0.200496 0.556120 0.460846 O\n0.266917 0.122441 0.890723 O\n0.513877 0.195819 0.554030 O\n0.202480 0.396865 0.972554 O\n0.548158 0.466495 0.207316 O\n0.108013 0.747576 0.847352 O\n0.387343 0.952050 0.229173 O\n0.616818 0.956615 0.822214 O\n0.885730 0.249884 0.123909 O\n0.439279 0.537864 0.830921 O\n0.814522 0.598745 0.989313 O\n0.546170 0.827723 0.434800 O\n0.742885 0.855393 0.099899 O\n0.820888 0.434860 0.543643 O\n0.950753 0.210489 0.395990 O\n0.444162 0.891755 0.739934 O\n0.860180 0.096165 0.743772 O\n0.749261 0.450238 0.880117 O\n0.869199 0.743984 0.465063 O\n",
"nsites": 40,
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"formula_full": "Li4 Ti1 Fe3 Sn2 P6 O24",
"formula_reduced": "Li4TiFe3Sn2(PO4)6",
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"spacegroup": 1
},
{
"id": "mp-1196277",
"created_at": "2022-09-04T14:45:38.205114Z",
"structure_string": "U2 H8 C4 Se2 N8 O14\n1.0\n13.643589 0.000000 0.000000\n0.000000 6.388501 0.000000\n0.000000 1.927096 6.251944\nU H C Se N O\n2 8 4 2 8 14\ndirect\n0.250000 0.763110 0.738939 U\n0.750000 0.236890 0.261061 U\n0.958106 0.269850 0.860005 H\n0.458106 0.730150 0.139995 H\n0.041894 0.730150 0.139995 H\n0.541894 0.269850 0.860005 H\n0.088286 0.298270 0.826646 H\n0.588286 0.701730 0.173354 H\n0.911714 0.701730 0.173354 H\n0.411714 0.298270 0.826646 H\n0.009095 0.581531 0.719698 C\n0.509095 0.418469 0.280302 C\n0.990905 0.418469 0.280302 C\n0.490905 0.581531 0.719698 C\n0.250000 0.929405 0.167172 Se\n0.750000 0.070595 0.832828 Se\n0.914140 0.664172 0.682703 N\n0.414140 0.335828 0.317297 N\n0.085860 0.335828 0.317297 N\n0.585860 0.664172 0.682703 N\n0.019826 0.365658 0.805944 N\n0.519826 0.634342 0.194056 N\n0.980174 0.634342 0.194056 N\n0.480174 0.365658 0.805944 N\n0.250000 0.714440 0.403658 O\n0.750000 0.285560 0.596342 O\n0.250000 0.050063 0.595042 O\n0.750000 0.949937 0.404958 O\n0.155369 0.858763 0.020495 O\n0.655369 0.141237 0.979505 O\n0.844631 0.141237 0.979505 O\n0.344631 0.858763 0.020495 O\n0.077024 0.722527 0.665750 O\n0.577024 0.277473 0.334250 O\n0.922976 0.277473 0.334250 O\n0.422976 0.722527 0.665750 O\n0.250000 0.470312 0.878314 O\n0.750000 0.529688 0.121686 O\n",
"nsites": 38,
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"elements": [
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"formula_full": "U2 H8 C4 Se2 N8 O14",
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{
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