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{
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"results": [
{
"id": "mp-1217155",
"created_at": "2022-09-04T14:39:26.089091Z",
"structure_string": "Ti4 S8 N1\n1.0\n3.420375 0.000000 0.000000\n0.000000 5.889162 0.000000\n0.000000 1.971227 14.666336\nTi S N\n4 8 1\ndirect\n0.000000 0.568947 0.296980 Ti\n0.500000 0.068749 0.297322 Ti\n0.000000 0.431215 0.702835 Ti\n0.500000 0.931064 0.703090 Ti\n0.500000 0.299131 0.606112 S\n0.000000 0.799411 0.606183 S\n0.500000 0.700633 0.393909 S\n0.000000 0.200797 0.393982 S\n0.500000 0.432648 0.200037 S\n0.000000 0.933013 0.200059 S\n0.500000 0.566969 0.800007 S\n0.000000 0.067354 0.800114 S\n0.500000 0.166770 0.999270 N\n",
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{
"id": "mp-1176972",
"created_at": "2022-09-04T14:41:16.628226Z",
"structure_string": "Li14 V6 P16 O58\n1.0\n9.843654 0.000000 0.000000\n4.911212 8.535234 0.000000\n0.064832 0.003894 13.900283\nLi V P O\n14 6 16 58\ndirect\n0.313795 0.774083 0.939133 Li\n0.334689 0.900787 0.436483 Li\n0.762962 0.339229 0.437646 Li\n0.663935 0.668361 0.116341 Li\n0.909580 0.317160 0.936342 Li\n0.774569 0.911418 0.939604 Li\n0.897493 0.766153 0.440404 Li\n0.227904 0.097284 0.062545 Li\n0.095379 0.676222 0.060085 Li\n0.332689 0.330095 0.384443 Li\n0.232666 0.673487 0.562320 Li\n0.672778 0.095848 0.561953 Li\n0.677664 0.227109 0.063824 Li\n0.014214 0.037330 0.502686 Li\n0.003408 0.429301 0.745666 V\n0.998377 0.565666 0.251793 V\n0.433104 0.998461 0.250199 V\n0.565896 0.000197 0.749269 V\n0.433108 0.565209 0.751166 V\n0.567961 0.432060 0.249253 V\n0.321990 0.766999 0.156536 P\n0.315861 0.910776 0.656015 P\n0.772741 0.315300 0.658508 P\n0.667851 0.665252 0.871494 P\n0.669062 0.665219 0.376801 P\n0.912587 0.320848 0.153684 P\n0.084984 0.223967 0.342198 P\n0.769865 0.907791 0.157448 P\n0.231140 0.087471 0.839965 P\n0.912959 0.771384 0.658456 P\n0.086872 0.678806 0.842179 P\n0.334876 0.334092 0.626899 P\n0.330375 0.334005 0.125254 P\n0.227092 0.680995 0.344023 P\n0.681296 0.089702 0.344564 P\n0.678702 0.231319 0.842286 P\n0.228463 0.773019 0.431278 O\n0.340463 0.741731 0.664125 O\n0.244963 0.998380 0.930797 O\n0.326649 0.920142 0.154658 O\n0.490072 0.628790 0.173246 O\n0.513701 0.671258 0.833978 O\n0.618769 0.469287 0.668642 O\n0.754664 0.244844 0.932496 O\n0.753503 0.328382 0.153118 O\n0.516787 0.810342 0.338511 O\n0.470461 0.909805 0.667715 O\n0.676112 0.513220 0.339293 O\n0.665545 0.668520 0.980073 O\n0.685329 0.667655 0.483844 O\n0.814669 0.513212 0.833876 O\n0.630595 0.879371 0.170944 O\n0.671574 0.814313 0.832482 O\n0.915063 0.340437 0.664283 O\n0.009562 0.210429 0.242086 O\n0.985889 0.218678 0.423265 O\n0.004955 0.249884 0.062772 O\n0.885575 0.488403 0.172611 O\n0.816628 0.670342 0.328978 O\n0.083928 0.251031 0.839694 O\n0.904349 0.622522 0.671078 O\n0.746153 0.919076 0.661860 O\n0.208752 0.999053 0.749192 O\n0.225984 0.983593 0.565475 O\n0.768782 0.996494 0.432885 O\n0.249845 0.080265 0.345074 O\n0.097792 0.374985 0.335649 O\n0.923433 0.748204 0.157219 O\n0.194428 0.324156 0.670345 O\n0.094418 0.521624 0.822954 O\n0.997893 0.757974 0.932409 O\n0.998520 0.776928 0.569238 O\n0.999627 0.791844 0.751341 O\n0.075861 0.670149 0.344644 O\n0.327644 0.185903 0.162677 O\n0.380885 0.098381 0.820758 O\n0.180478 0.480961 0.175451 O\n0.313673 0.353524 0.018545 O\n0.336784 0.338625 0.518582 O\n0.324194 0.489336 0.666306 O\n0.515720 0.112109 0.333737 O\n0.491140 0.188832 0.663969 O\n0.251879 0.661768 0.842351 O\n0.215544 0.780515 0.248881 O\n0.246833 0.746291 0.067674 O\n0.369934 0.516224 0.335272 O\n0.480814 0.332118 0.163283 O\n0.518731 0.379191 0.823026 O\n0.662391 0.083272 0.842347 O\n0.755912 0.001986 0.068483 O\n0.782463 0.999234 0.250178 O\n0.671861 0.250016 0.344111 O\n0.783277 0.221513 0.569495 O\n0.790746 0.207806 0.751380 O\n",
"nsites": 94,
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"elements": [
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"V",
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"chemical_system": "Li-O-P-V",
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"density_atomic": 0.08048824151527766,
"volume": 1167.872452302957,
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"formula_full": "Li14 V6 P16 O58",
"formula_reduced": "Li7V3P8O29",
"formula_anonymous": "A3B7C8D29",
"energy": -707.79151534,
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"updated_at": "2021-11-28T01:35:15.290000Z",
"spacegroup": 1
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{
"id": "mp-769469",
"created_at": "2022-09-04T14:46:06.422672Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.177714 0.000000 0.000000\n-1.419264 8.079821 0.000000\n-2.938001 -3.894695 9.015813\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.257417 0.261211 0.767074 Na\n0.507242 0.010238 0.767346 Na\n0.732794 0.754622 0.238973 Na\n0.223993 0.248213 0.236900 Na\n0.812069 0.062585 0.657219 Mn\n0.311937 0.562324 0.657127 Mn\n0.696833 0.434954 0.347261 Mn\n0.191537 0.927831 0.336910 Mn\n0.051754 0.800861 0.569645 P\n0.543989 0.292837 0.563819 P\n0.455378 0.699874 0.432494 P\n0.955179 0.200285 0.432710 P\n0.964923 0.229644 0.922968 C\n0.469820 0.722860 0.923137 C\n0.532358 0.280628 0.083166 C\n0.026840 0.773397 0.070916 C\n0.940744 0.696570 0.937888 O\n0.442582 0.202156 0.947949 O\n0.327696 0.580809 0.860134 O\n0.822116 0.088292 0.860512 O\n0.005557 0.271108 0.818785 O\n0.512583 0.763400 0.819432 O\n0.171760 0.728314 0.669190 O\n0.981448 0.926631 0.675355 O\n0.650840 0.210015 0.663285 O\n0.463189 0.405608 0.669251 O\n0.599042 0.851128 0.573456 O\n0.665242 0.414388 0.519934 O\n0.173612 0.922603 0.523271 O\n0.103405 0.346965 0.573437 O\n0.901084 0.654598 0.430377 O\n0.338642 0.572864 0.477237 O\n0.836099 0.075404 0.477459 O\n0.395229 0.148235 0.422483 O\n0.338704 0.770740 0.329768 O\n0.538890 0.586798 0.330491 O\n0.843021 0.278769 0.333932 O\n0.030906 0.081720 0.326742 O\n0.491755 0.236274 0.185342 O\n0.986806 0.729417 0.175097 O\n0.677424 0.417073 0.143136 O\n0.172922 0.913103 0.135031 O\n0.050947 0.310025 0.056456 O\n0.551593 0.806726 0.056908 O\n",
"nsites": 44,
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"elements": [
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"C",
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],
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"density": 2.5968991511774258,
"density_atomic": 0.07386081981961999,
"volume": 595.7150233026804,
"volume_molar": 8.153363007216868,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.2064436,
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"spacegroup": 1
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{
"id": "mp-1017488",
"created_at": "2022-09-04T14:40:04.630601Z",
"structure_string": "Rb2 La2 Mg12\n1.0\n5.427793 0.000000 0.000000\n0.000000 7.231186 0.000000\n0.000000 0.000000 12.062097\nRb La Mg\n2 2 12\ndirect\n0.000000 0.000000 0.148801 Rb\n0.000000 0.500000 0.648801 Rb\n0.500000 0.000000 0.342606 La\n0.500000 0.500000 0.842606 La\n0.500000 0.215351 0.585513 Mg\n0.500000 0.784649 0.585513 Mg\n0.500000 0.000000 0.846073 Mg\n0.000000 0.248441 0.412271 Mg\n0.000000 0.751559 0.412271 Mg\n0.000000 0.000000 0.666957 Mg\n0.500000 0.715351 0.085513 Mg\n0.500000 0.284649 0.085513 Mg\n0.500000 0.500000 0.346073 Mg\n0.000000 0.748441 0.912271 Mg\n0.000000 0.251559 0.912271 Mg\n0.000000 0.500000 0.166957 Mg\n",
"nsites": 16,
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"elements": [
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"La",
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],
"chemical_system": "La-Mg-Rb",
"density": 2.5969507762342188,
"density_atomic": 0.03379592649557807,
"volume": 473.4298378265639,
"volume_molar": 17.81913202109713,
"formula_full": "Rb2 La2 Mg12",
"formula_reduced": "RbLaMg6",
"formula_anonymous": "ABC6",
"energy": -27.56080419,
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"spacegroup": 38
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{
"id": "mp-756529",
"created_at": "2022-09-04T14:40:27.710241Z",
"structure_string": "Li2 Mn2 P2 C2 O14\n1.0\n5.185178 0.000000 0.000000\n-0.100726 6.228844 0.000000\n-0.558575 -0.140895 8.586495\nLi Mn P C O\n2 2 2 2 14\ndirect\n0.772612 0.958024 0.211331 Li\n0.227388 0.041976 0.788669 Li\n0.209032 0.744648 0.337752 Mn\n0.790968 0.255352 0.662248 Mn\n0.277193 0.244669 0.431218 P\n0.722807 0.755331 0.568782 P\n0.264161 0.771263 0.062274 C\n0.735839 0.228737 0.937726 C\n0.705964 0.196057 0.074602 O\n0.038861 0.747878 0.124651 O\n0.455465 0.756433 0.172265 O\n0.193316 0.054533 0.319261 O\n0.202743 0.441321 0.334293 O\n0.572786 0.235061 0.472259 O\n0.861347 0.765862 0.413518 O\n0.138653 0.234138 0.586482 O\n0.427214 0.764939 0.527741 O\n0.797257 0.558679 0.665707 O\n0.806684 0.945467 0.680739 O\n0.544535 0.243567 0.827735 O\n0.961139 0.252122 0.875349 O\n0.294036 0.803943 0.925398 O\n",
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"volume": 277.32373795426867,
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"formula_full": "Li2 Mn2 P2 C2 O14",
"formula_reduced": "LiMnPCO7",
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{
"id": "mp-754153",
"created_at": "2022-09-04T14:40:29.920367Z",
"structure_string": "Li4 H8 Br4 O4\n1.0\n4.064159 -4.100554 0.000000\n4.064159 4.100554 0.000000\n0.000000 0.000000 8.046462\nLi H Br O\n4 8 4 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.682830 0.317170 0.250000 Li\n0.317170 0.682830 0.750000 Li\n0.600585 0.209835 0.941266 H\n0.209835 0.600585 0.058734 H\n0.209835 0.600585 0.441266 H\n0.600585 0.209835 0.558734 H\n0.790165 0.399415 0.558734 H\n0.399415 0.790165 0.058734 H\n0.790165 0.399415 0.941266 H\n0.399415 0.790165 0.441266 H\n0.219693 0.277251 0.250000 Br\n0.277251 0.219693 0.750000 Br\n0.722749 0.780307 0.250000 Br\n0.780307 0.722749 0.750000 Br\n0.744650 0.255350 0.000339 O\n0.744650 0.255350 0.499661 O\n0.255350 0.744650 0.500339 O\n0.255350 0.744650 0.999661 O\n",
"nsites": 20,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-H-Li-O",
"density": 2.596999797537754,
"density_atomic": 0.07457303346829006,
"volume": 268.1934617626142,
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"formula_full": "Li4 H8 Br4 O4",
"formula_reduced": "LiH2BrO",
"formula_anonymous": "ABCD2",
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"updated_at": "2021-11-28T01:34:59.477000Z",
"spacegroup": 63
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{
"id": "mp-1020010",
"created_at": "2022-09-04T14:48:31.534367Z",
"structure_string": "Li4 Ca6 N12\n1.0\n4.036527 -7.111053 0.000000\n4.036527 7.111053 0.000000\n0.000000 0.000000 4.859586\nLi Ca N\n4 6 12\ndirect\n0.339328 0.660672 0.500000 Li\n0.339328 0.660672 0.000000 Li\n0.660672 0.339328 0.500000 Li\n0.660672 0.339328 0.000000 Li\n0.318378 0.318378 0.750000 Ca\n0.681622 0.681622 0.250000 Ca\n0.003341 0.678646 0.750000 Ca\n0.321354 0.996659 0.250000 Ca\n0.996659 0.321354 0.250000 Ca\n0.678646 0.003341 0.750000 Ca\n0.461100 0.113706 0.750000 N\n0.886294 0.538900 0.250000 N\n0.538900 0.886294 0.250000 N\n0.113706 0.461100 0.750000 N\n0.931557 0.334828 0.750000 N\n0.665172 0.068443 0.250000 N\n0.068443 0.665172 0.250000 N\n0.334828 0.931557 0.750000 N\n0.657991 0.565350 0.750000 N\n0.434650 0.342009 0.250000 N\n0.342009 0.434650 0.250000 N\n0.565350 0.657991 0.750000 N\n",
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"elements": [
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"volume": 278.97869937133487,
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"formula_full": "Li4 Ca6 N12",
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{
"id": "mp-568512",
"created_at": "2022-09-04T14:48:05.771411Z",
"structure_string": "Ba6 Mg23\n1.0\n0.000000 7.618175 7.618175\n7.618175 0.000000 7.618175\n7.618175 7.618175 0.000000\nBa Mg\n6 23\ndirect\n0.212951 0.787049 0.212951 Ba\n0.212951 0.787049 0.787049 Ba\n0.212951 0.212951 0.787049 Ba\n0.787049 0.212951 0.212951 Ba\n0.787049 0.787049 0.212951 Ba\n0.787049 0.212951 0.787049 Ba\n0.623873 0.623873 0.623873 Mg\n0.176540 0.470380 0.176540 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.823460 0.823460 0.823460 Mg\n0.823460 0.823460 0.529620 Mg\n0.176540 0.176540 0.470380 Mg\n0.623873 0.623873 0.128381 Mg\n0.376127 0.871619 0.376127 Mg\n0.500000 0.500000 0.000000 Mg\n0.128381 0.623873 0.623873 Mg\n0.871619 0.376127 0.376127 Mg\n0.823460 0.529620 0.823460 Mg\n0.176540 0.176540 0.176540 Mg\n0.470380 0.176540 0.176540 Mg\n0.500000 0.000000 0.500000 Mg\n0.623873 0.128381 0.623873 Mg\n0.376127 0.376127 0.376127 Mg\n0.376127 0.376127 0.871619 Mg\n0.500000 0.000000 0.000000 Mg\n0.529620 0.823460 0.823460 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n",
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"formula_full": "Ba6 Mg23",
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