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{
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"results": [
{
"id": "mp-1227212",
"created_at": "2022-09-04T14:43:14.088156Z",
"structure_string": "Ce2 Mn22 C3\n1.0\n0.010526 0.000000 6.525701\n-5.051636 4.943877 3.254333\n-5.062162 -4.943877 -3.271368\nCe Mn C\n2 22 3\ndirect\n0.382076 0.748696 0.248696 Ce\n0.617924 0.251304 0.751304 Ce\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.120071 0.248164 0.748164 Mn\n0.879929 0.751836 0.251836 Mn\n0.175137 0.177037 0.416512 Mn\n0.435663 0.916512 0.677037 Mn\n0.852375 0.824189 0.919287 Mn\n0.257276 0.419287 0.324189 Mn\n0.188253 0.574369 0.832081 Mn\n0.430541 0.332081 0.074369 Mn\n0.849189 0.089328 0.172545 Mn\n0.265972 0.672545 0.589328 Mn\n0.824863 0.822963 0.583488 Mn\n0.564337 0.083488 0.322963 Mn\n0.147625 0.175811 0.080713 Mn\n0.742724 0.580713 0.675811 Mn\n0.811747 0.425631 0.167919 Mn\n0.569459 0.667919 0.925631 Mn\n0.150811 0.910672 0.827455 Mn\n0.734028 0.327455 0.410672 Mn\n0.500000 0.500000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.500000 0.000000 0.500000 C\n",
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"volume": 326.29312535345196,
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"formula_full": "Ce2 Mn22 C3",
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"energy": -242.66397699,
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},
{
"id": "mp-28092",
"created_at": "2022-09-04T14:43:11.968509Z",
"structure_string": "B40 H52 O2\n1.0\n3.846123 12.847432 0.000000\n-3.846123 12.847432 0.000000\n0.000000 1.124689 10.336570\nB H O\n40 52 2\ndirect\n0.901160 0.781172 0.625747 B\n0.218828 0.098840 0.874253 B\n0.098840 0.218828 0.374253 B\n0.781172 0.901160 0.125747 B\n0.999140 0.635286 0.762013 B\n0.364714 0.000860 0.737987 B\n0.000860 0.364714 0.237987 B\n0.635286 0.999140 0.262013 B\n0.232393 0.467464 0.754221 B\n0.532536 0.767607 0.745779 B\n0.767607 0.532536 0.245779 B\n0.467464 0.232393 0.254221 B\n0.297415 0.554078 0.723329 B\n0.445922 0.702585 0.776671 B\n0.702585 0.445922 0.276671 B\n0.554078 0.297415 0.223329 B\n0.112701 0.796548 0.708680 B\n0.203452 0.887299 0.791320 B\n0.887299 0.203452 0.291320 B\n0.796548 0.112701 0.208680 B\n0.961819 0.871466 0.599226 B\n0.128534 0.038181 0.900774 B\n0.038181 0.128534 0.400774 B\n0.871466 0.961819 0.099226 B\n0.109933 0.538528 0.617024 B\n0.461472 0.890067 0.882976 B\n0.890067 0.461472 0.382976 B\n0.538528 0.109933 0.117024 B\n0.285425 0.484408 0.599754 B\n0.515592 0.714575 0.900246 B\n0.714575 0.515592 0.400246 B\n0.484408 0.285425 0.099754 B\n0.204130 0.676631 0.570006 B\n0.323369 0.795870 0.929994 B\n0.795870 0.323369 0.429994 B\n0.676631 0.204130 0.070006 B\n0.077587 0.681953 0.520564 B\n0.318047 0.922413 0.979436 B\n0.922413 0.318047 0.479436 B\n0.681953 0.077587 0.020564 B\n0.858011 0.809487 0.758699 H\n0.190513 0.141989 0.741301 H\n0.141989 0.190513 0.241301 H\n0.809487 0.858011 0.258699 H\n0.095274 0.588479 0.849061 H\n0.411521 0.904726 0.650939 H\n0.904726 0.411521 0.150939 H\n0.588479 0.095274 0.349061 H\n0.172517 0.675612 0.808549 H\n0.324388 0.827483 0.691451 H\n0.827483 0.324388 0.191451 H\n0.675612 0.172517 0.308549 H\n0.940705 0.893779 0.722758 H\n0.106221 0.059295 0.777242 H\n0.059295 0.106221 0.277242 H\n0.893779 0.940705 0.222758 H\n0.758366 0.875262 0.588244 H\n0.124738 0.241634 0.911756 H\n0.241634 0.124738 0.411756 H\n0.875262 0.758366 0.088244 H\n0.883960 0.501121 0.824975 H\n0.498879 0.116040 0.675025 H\n0.116040 0.498879 0.175025 H\n0.501121 0.883960 0.324975 H\n0.335937 0.328598 0.815974 H\n0.671402 0.664063 0.684026 H\n0.664063 0.671402 0.184026 H\n0.328598 0.335937 0.315974 H\n0.438718 0.461675 0.761971 H\n0.538325 0.561282 0.738029 H\n0.561282 0.538325 0.238029 H\n0.461675 0.438718 0.261971 H\n0.853428 0.017792 0.547959 H\n0.982208 0.146572 0.952041 H\n0.146572 0.982208 0.452041 H\n0.017792 0.853428 0.047959 H\n0.127532 0.447474 0.567816 H\n0.552526 0.872468 0.932184 H\n0.872468 0.552526 0.432184 H\n0.447474 0.127532 0.067816 H\n0.429360 0.343915 0.553107 H\n0.656085 0.570640 0.946893 H\n0.705630 0.049302 0.907813 H\n0.950698 0.294370 0.592187 H\n0.294370 0.950698 0.092187 H\n0.049302 0.705630 0.407813 H\n0.673836 0.278067 0.991696 H\n0.721933 0.326164 0.508304 H\n0.326164 0.721933 0.008304 H\n0.278067 0.673836 0.491696 H\n0.343915 0.429360 0.053107 H\n0.570640 0.656085 0.446893 H\n0.095578 0.904422 0.750000 O\n0.904422 0.095578 0.250000 O\n",
"nsites": 94,
"nelements": 3,
"elements": [
"B",
"H",
"O"
],
"chemical_system": "B-H-O",
"density": 0.8401737090399777,
"density_atomic": 0.09201993268189093,
"volume": 1021.5178088094683,
"volume_molar": 6.5443872696780705,
"formula_full": "B40 H52 O2",
"formula_reduced": "B20H26O",
"formula_anonymous": "AB20C26",
"energy": -460.65814329,
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"updated_at": "2021-11-28T01:36:01.513000Z",
"spacegroup": 15
},
{
"id": "mp-628588",
"created_at": "2022-09-04T14:43:14.291970Z",
"structure_string": "Fe8 Si4 Sn14 O32\n1.0\n6.941842 0.000624 -0.000472\n3.470802 6.012931 9.403921\n-3.472125 -6.013765 9.404935\nFe Si Sn O\n8 4 14 32\ndirect\n0.500157 0.249959 0.250356 Fe\n0.499983 0.000142 0.500015 Fe\n0.000011 0.000114 0.500098 Fe\n0.999997 0.000124 0.999994 Fe\n0.000028 0.499921 0.499996 Fe\n0.500214 0.749982 0.750182 Fe\n0.499498 0.500270 0.999868 Fe\n0.999828 0.500300 0.999750 Fe\n0.666571 0.452233 0.785594 Si\n0.666706 0.952179 0.285722 Si\n0.333216 0.547842 0.214213 Si\n0.333559 0.047595 0.714430 Si\n0.999813 0.250079 0.249827 Sn\n0.000028 0.750003 0.749951 Sn\n0.834306 0.582881 0.251466 Sn\n0.834380 0.082961 0.751500 Sn\n0.331161 0.834539 0.999966 Sn\n0.331252 0.334408 0.499852 Sn\n0.834263 0.834528 0.000091 Sn\n0.834291 0.334332 0.500000 Sn\n0.165695 0.165701 0.999980 Sn\n0.165782 0.665505 0.499993 Sn\n0.668738 0.165576 0.000162 Sn\n0.668854 0.665496 0.500091 Sn\n0.165685 0.417070 0.748535 Sn\n0.165693 0.917102 0.248579 Sn\n0.666585 0.767501 0.100742 O\n0.666631 0.267517 0.600779 O\n0.333389 0.232449 0.899200 O\n0.333424 0.732482 0.399265 O\n0.332924 0.459245 0.125136 O\n0.334025 0.958418 0.625925 O\n0.666398 0.541147 0.874343 O\n0.666969 0.040740 0.374777 O\n0.537228 0.555578 0.630101 O\n0.537042 0.056308 0.130473 O\n0.925716 0.361676 0.824551 O\n0.925720 0.861563 0.324445 O\n0.463049 0.443326 0.369351 O\n0.462724 0.944674 0.870017 O\n0.537183 0.361508 0.824471 O\n0.537135 0.861475 0.324354 O\n0.462775 0.638596 0.175815 O\n0.462867 0.138256 0.675175 O\n0.074450 0.638531 0.175788 O\n0.074143 0.138080 0.675037 O\n0.691193 0.270775 0.116746 O\n0.691406 0.770779 0.616627 O\n0.845291 0.460865 0.151641 O\n0.845915 0.960464 0.652108 O\n0.154359 0.539438 0.848108 O\n0.154428 0.039338 0.348231 O\n0.154128 0.270931 0.116506 O\n0.154172 0.770801 0.616531 O\n0.308916 0.729150 0.883453 O\n0.308463 0.229297 0.383149 O\n0.845769 0.729125 0.883557 O\n0.845877 0.229128 0.383386 O\n",
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"elements": [
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"Sn",
"O"
],
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"density": 5.780447332441839,
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"volume": 785.1107134629672,
"volume_molar": 8.15180556665175,
"formula_full": "Fe8 Si4 Sn14 O32",
"formula_reduced": "Fe4Si2Sn7O16",
"formula_anonymous": "A2B4C7D16",
"energy": -415.38267244,
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"updated_at": "2021-11-28T01:36:21.304000Z",
"spacegroup": 164
},
{
"id": "mp-759219",
"created_at": "2022-09-04T14:43:11.973971Z",
"structure_string": "Li2 Mn4 P10 O30\n1.0\n6.135373 3.948785 0.000000\n-6.135373 3.948785 0.000000\n0.000000 1.532927 12.831749\nLi Mn P O\n2 4 10 30\ndirect\n0.122954 0.955723 0.787805 Li\n0.955723 0.122954 0.287805 Li\n0.779596 0.311244 0.763329 Mn\n0.311244 0.779596 0.263329 Mn\n0.212330 0.278498 0.590511 Mn\n0.278498 0.212330 0.090511 Mn\n0.356699 0.979461 0.503298 P\n0.686052 0.600131 0.561566 P\n0.619274 0.840360 0.839864 P\n0.979461 0.356699 0.003298 P\n0.600131 0.686052 0.061566 P\n0.840360 0.619274 0.339864 P\n0.805350 0.066464 0.534166 P\n0.066464 0.805350 0.034166 P\n0.238754 0.454163 0.806311 P\n0.454163 0.238754 0.306311 P\n0.824589 0.850158 0.815567 O\n0.850159 0.824589 0.315567 O\n0.734422 0.511547 0.657674 O\n0.511547 0.734422 0.157674 O\n0.781193 0.840864 0.561421 O\n0.840864 0.781193 0.061421 O\n0.557217 0.808643 0.964944 O\n0.808643 0.557217 0.464944 O\n0.566252 0.007706 0.797150 O\n0.007706 0.566252 0.297150 O\n0.800616 0.296520 0.942141 O\n0.296520 0.800616 0.442141 O\n0.161836 0.933212 0.934271 O\n0.467472 0.532340 0.542134 O\n0.933212 0.161836 0.434271 O\n0.457906 0.630371 0.801288 O\n0.532340 0.467472 0.042134 O\n0.630371 0.457906 0.301288 O\n0.896859 0.182204 0.626477 O\n0.182204 0.896859 0.126477 O\n0.582655 0.052893 0.537025 O\n0.052893 0.582655 0.037025 O\n0.089083 0.528387 0.767025 O\n0.528387 0.089083 0.267025 O\n0.180076 0.377935 0.929297 O\n0.377935 0.180076 0.429297 O\n0.254766 0.280264 0.754072 O\n0.280264 0.254766 0.254072 O\n0.230744 0.989000 0.598463 O\n0.989000 0.230744 0.098463 O\n",
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"elements": [
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"volume": 621.7564662370299,
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"formula_full": "Li2 Mn4 P10 O30",
"formula_reduced": "LiMn2(PO3)5",
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"spacegroup": 9
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{
"id": "mp-1410375",
"created_at": "2022-09-04T14:43:13.781746Z",
"structure_string": "Mg4 Fe4 O8\n1.0\n1.549849 8.104308 0.000000\n-1.549849 8.104308 0.000000\n0.000000 6.020788 7.847601\nMg Fe O\n4 4 8\ndirect\n0.317674 0.317674 0.236854 Mg\n0.682326 0.682326 0.763146 Mg\n0.047944 0.047944 0.115577 Mg\n0.952056 0.952056 0.884423 Mg\n0.590156 0.590156 0.561503 Fe\n0.180173 0.180173 0.175781 Fe\n0.819827 0.819827 0.824219 Fe\n0.409844 0.409844 0.438497 Fe\n0.834684 0.834684 0.594855 O\n0.438033 0.438033 0.766776 O\n0.561967 0.561967 0.233224 O\n0.165316 0.165316 0.405145 O\n0.097133 0.097133 0.774455 O\n0.797813 0.797813 0.080612 O\n0.902867 0.902867 0.225545 O\n0.202187 0.202187 0.919388 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.7786049138999025,
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"volume": 197.13885724041415,
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"formula_full": "Mg4 Fe4 O8",
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:43:11.978375Z",
"structure_string": "Fe8 O8 F8\n1.0\n3.067031 0.000000 0.000000\n0.000000 9.547975 0.000000\n0.000000 0.119012 9.575140\nFe O F\n8 8 8\ndirect\n0.000000 0.999938 0.979661 Fe\n0.000000 0.991097 0.507495 Fe\n0.500000 0.720224 0.240001 Fe\n0.500000 0.769946 0.748746 Fe\n0.000000 0.498154 0.481759 Fe\n0.000000 0.490532 0.009271 Fe\n0.500000 0.269045 0.251875 Fe\n0.500000 0.262844 0.783169 Fe\n0.500000 0.900422 0.900586 O\n0.000000 0.852668 0.645717 O\n0.000000 0.654628 0.349993 O\n0.500000 0.597191 0.090314 O\n0.500000 0.395749 0.411063 O\n0.500000 0.409894 0.903672 O\n0.000000 0.338556 0.155310 O\n0.000000 0.154054 0.850074 O\n0.500000 0.909217 0.398463 F\n0.000000 0.848678 0.155422 F\n0.000000 0.656921 0.833496 F\n0.500000 0.598829 0.600872 F\n0.000000 0.349972 0.657142 F\n0.000000 0.142912 0.352662 F\n0.500000 0.088215 0.103611 F\n0.500000 0.100313 0.589630 F\n",
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"formula_full": "Fe8 O8 F8",
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{
"id": "mp-1520401",
"created_at": "2022-09-04T14:43:13.358527Z",
"structure_string": "Ba1 Eu1 Dy1 Sb1 O6\n1.0\n0.000000 -4.226996 -4.226996\n4.226996 -0.000000 -4.226996\n4.226996 -4.226996 0.000000\nBa Eu Dy Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Sb\n0.737105 0.262895 0.262895 O\n0.262895 0.737105 0.737105 O\n0.737105 0.262895 0.737105 O\n0.262895 0.737105 0.262895 O\n0.737105 0.737105 0.262895 O\n0.262895 0.262895 0.737105 O\n",
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],
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"formula_full": "Ba1 Eu1 Dy1 Sb1 O6",
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{
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