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{
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"results": [
{
"id": "mp-21908",
"created_at": "2022-09-04T14:45:03.231266Z",
"structure_string": "Co4 Sb8 O24\n1.0\n4.725997 0.001651 0.000117\n0.002846 -4.725974 9.420992\n0.005429 -9.452055 0.000079\nCo Sb O\n4 8 24\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.999977 0.667675 0.666154 Sb\n0.999992 0.667684 0.166157 Sb\n0.000023 0.332325 0.333846 Sb\n0.000008 0.332316 0.833843 Sb\n0.500009 0.167923 0.166018 Sb\n0.499986 0.167924 0.666043 Sb\n0.499991 0.832077 0.833982 Sb\n0.500014 0.832076 0.333957 Sb\n0.309661 0.000006 0.345171 O\n0.309668 0.999999 0.845162 O\n0.690339 0.999994 0.654829 O\n0.690332 0.000001 0.154838 O\n0.190405 0.500007 0.845201 O\n0.190399 0.499997 0.345191 O\n0.809595 0.499993 0.154799 O\n0.809601 0.500003 0.654809 O\n0.302542 0.328371 0.184540 O\n0.302504 0.328346 0.684574 O\n0.197483 0.827922 0.684782 O\n0.197511 0.827913 0.184802 O\n0.302498 0.671648 0.012914 O\n0.302540 0.671630 0.512917 O\n0.197501 0.172084 0.012710 O\n0.197521 0.172093 0.512700 O\n0.802499 0.827916 0.987290 O\n0.802479 0.827907 0.487300 O\n0.697502 0.328352 0.987086 O\n0.697460 0.328370 0.487083 O\n0.697458 0.671629 0.815460 O\n0.697496 0.671654 0.315426 O\n0.802517 0.172078 0.315218 O\n0.802489 0.172087 0.815198 O\n",
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"elements": [
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"Sb",
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],
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"density": 6.288801628503175,
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"volume": 420.83764612300416,
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"formula_full": "Co4 Sb8 O24",
"formula_reduced": "Co(SbO3)2",
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"energy": -245.52591758,
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"updated_at": "2021-11-28T01:36:54.403000Z",
"spacegroup": 136
},
{
"id": "mp-1021301",
"created_at": "2022-09-04T14:44:51.806280Z",
"structure_string": "K2 Mg12 Cr2\n1.0\n5.309974 0.000000 0.000000\n0.000000 6.612122 0.000000\n0.000000 0.000000 11.539665\nK Mg Cr\n2 12 2\ndirect\n0.000000 0.500000 0.332096 K\n0.000000 0.000000 0.832096 K\n0.000000 0.258105 0.085145 Mg\n0.000000 0.741895 0.085145 Mg\n0.000000 0.000000 0.334286 Mg\n0.500000 0.763911 0.422503 Mg\n0.500000 0.236089 0.422503 Mg\n0.500000 0.000000 0.166940 Mg\n0.000000 0.758105 0.585145 Mg\n0.000000 0.241895 0.585145 Mg\n0.000000 0.500000 0.834286 Mg\n0.500000 0.263911 0.922503 Mg\n0.500000 0.736089 0.922503 Mg\n0.500000 0.500000 0.666940 Mg\n0.500000 0.500000 0.151383 Cr\n0.500000 0.000000 0.651383 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Mg",
"Cr"
],
"chemical_system": "Cr-K-Mg",
"density": 1.9420590397552628,
"density_atomic": 0.03949058148735476,
"volume": 405.15989882608704,
"volume_molar": 15.249562131487842,
"formula_full": "K2 Mg12 Cr2",
"formula_reduced": "KMg6Cr",
"formula_anonymous": "ABC6",
"energy": -35.06698707,
"energy_per_atom": -2.191686691875,
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"updated_at": "2021-11-28T01:36:40.235000Z",
"spacegroup": 38
},
{
"id": "mp-763905",
"created_at": "2022-09-04T14:45:09.348720Z",
"structure_string": "Co6 O5 F7\n1.0\n3.121868 -3.513993 0.000000\n3.121868 3.513993 0.000000\n0.000000 0.000000 8.946924\nCo O F\n6 5 7\ndirect\n0.996203 0.996203 0.833156 Co\n0.996203 0.996203 0.166844 Co\n0.023360 0.023360 0.500000 Co\n0.494767 0.494767 0.000000 Co\n0.497178 0.497178 0.671934 Co\n0.497178 0.497178 0.328066 Co\n0.298416 0.298416 0.163899 O\n0.298416 0.298416 0.836101 O\n0.321325 0.321325 0.500000 O\n0.689880 0.689880 0.835860 O\n0.689880 0.689880 0.164140 O\n0.801951 0.188316 0.000000 F\n0.804891 0.197485 0.668653 F\n0.804891 0.197485 0.331347 F\n0.702175 0.702175 0.500000 F\n0.188316 0.801951 0.000000 F\n0.197485 0.804891 0.668653 F\n0.197485 0.804891 0.331347 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.792862746534703,
"density_atomic": 0.09169662116052212,
"volume": 196.2994903431566,
"volume_molar": 6.5674620109041655,
"formula_full": "Co6 O5 F7",
"formula_reduced": "Co6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -111.46075655,
"energy_per_atom": -6.192264252777778,
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"updated_at": "2021-11-28T01:36:50.657000Z",
"spacegroup": 38
},
{
"id": "mp-756351",
"created_at": "2022-09-04T14:45:07.561253Z",
"structure_string": "Li3 Mn4 Ni1 O8\n1.0\n3.036089 5.153720 0.000000\n-3.036089 5.153720 0.000000\n0.000000 3.558450 4.926024\nLi Mn Ni O\n3 4 1 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Ni\n0.250571 0.250571 0.208784 O\n0.760942 0.264459 0.233004 O\n0.264459 0.760942 0.233004 O\n0.746039 0.746039 0.275515 O\n0.253961 0.253961 0.724485 O\n0.735541 0.239058 0.766996 O\n0.239058 0.735541 0.766996 O\n0.749429 0.749429 0.791216 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.6023891654691065,
"density_atomic": 0.10379062937216733,
"volume": 154.15649848916502,
"volume_molar": 5.802200831065495,
"formula_full": "Li3 Mn4 Ni1 O8",
"formula_reduced": "Li3Mn4NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -119.80060574,
"energy_per_atom": -7.48753785875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:54.519000Z",
"spacegroup": 12
},
{
"id": "mp-568529",
"created_at": "2022-09-04T14:45:07.566323Z",
"structure_string": "Pr1 Mg2 Ni9\n1.0\n7.994539 -2.448204 0.000000\n7.994539 2.448204 0.000000\n7.244814 0.000000 4.173611\nPr Mg Ni\n1 2 9\ndirect\n0.000000 0.000000 0.000000 Pr\n0.855394 0.855394 0.855394 Mg\n0.144606 0.144606 0.144606 Mg\n0.082597 0.586474 0.586474 Ni\n0.917403 0.413526 0.413526 Ni\n0.666321 0.666321 0.666321 Ni\n0.586474 0.586474 0.082597 Ni\n0.413526 0.917403 0.413526 Ni\n0.333679 0.333679 0.333679 Ni\n0.500000 0.500000 0.500000 Ni\n0.413526 0.413526 0.917403 Ni\n0.586474 0.082597 0.586474 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"Mg",
"Ni"
],
"chemical_system": "Mg-Ni-Pr",
"density": 7.295319183567624,
"density_atomic": 0.07345109141316866,
"volume": 163.3740189441022,
"volume_molar": 8.198844488402417,
"formula_full": "Pr1 Mg2 Ni9",
"formula_reduced": "PrMg2Ni9",
"formula_anonymous": "AB2C9",
"energy": -62.85942703,
"energy_per_atom": -5.238285585833333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:50.891000Z",
"spacegroup": 166
},
{
"id": "mp-558429",
"created_at": "2022-09-04T14:45:03.065478Z",
"structure_string": "Na2 Fe8 Mo10 O40\n1.0\n7.048581 0.000000 0.000000\n1.312026 7.021059 0.000000\n0.674706 0.669307 18.207079\nNa Fe Mo O\n2 8 10 40\ndirect\n0.881178 0.667358 0.698404 Na\n0.118822 0.332642 0.301596 Na\n0.174461 0.081808 0.113178 Fe\n0.249866 0.300998 0.733547 Fe\n0.185485 0.827407 0.492703 Fe\n0.222262 0.574259 0.874864 Fe\n0.750134 0.699002 0.266453 Fe\n0.814515 0.172593 0.507297 Fe\n0.777738 0.425741 0.125136 Fe\n0.825539 0.918192 0.886822 Fe\n0.681546 0.219937 0.308871 Mo\n0.729624 0.691814 0.471570 Mo\n0.728115 0.939013 0.095858 Mo\n0.217318 0.824461 0.284748 Mo\n0.271885 0.060987 0.904142 Mo\n0.751400 0.455743 0.913146 Mo\n0.318454 0.780063 0.691129 Mo\n0.248600 0.544257 0.086854 Mo\n0.782682 0.175539 0.715252 Mo\n0.270376 0.308186 0.528430 Mo\n0.087112 0.384914 0.125105 O\n0.793276 0.881495 0.004223 O\n0.876259 0.863443 0.497358 O\n0.182134 0.798459 0.610218 O\n0.202137 0.528803 0.478832 O\n0.829847 0.212283 0.888994 O\n0.047391 0.664831 0.268819 O\n0.769560 0.717283 0.154990 O\n0.478766 0.034658 0.104425 O\n0.462854 0.713920 0.263987 O\n0.521234 0.965342 0.895575 O\n0.754267 0.651498 0.373544 O\n0.251684 0.534220 0.990067 O\n0.162012 0.047554 0.233880 O\n0.537146 0.286080 0.736013 O\n0.563413 0.707069 0.668845 O\n0.436587 0.292931 0.331155 O\n0.197199 0.879732 0.378448 O\n0.485652 0.787457 0.492849 O\n0.802801 0.120268 0.621552 O\n0.716156 0.986250 0.269161 O\n0.797863 0.471197 0.521168 O\n0.230440 0.282717 0.845010 O\n0.775566 0.403364 0.248691 O\n0.123741 0.136557 0.502642 O\n0.837988 0.952446 0.766120 O\n0.480940 0.458857 0.123310 O\n0.952609 0.335169 0.731181 O\n0.748316 0.465780 0.009933 O\n0.283844 0.013750 0.730839 O\n0.817866 0.201541 0.389782 O\n0.860175 0.123085 0.118977 O\n0.139825 0.876915 0.881023 O\n0.245733 0.348502 0.626456 O\n0.514348 0.212543 0.507151 O\n0.519060 0.541143 0.876690 O\n0.912888 0.615086 0.874895 O\n0.224434 0.596636 0.751309 O\n0.206724 0.118505 0.995777 O\n0.170153 0.787717 0.111006 O\n",
"nsites": 60,
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"elements": [
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"Mo",
"O"
],
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"density": 3.855583992443602,
"density_atomic": 0.06658963836721066,
"volume": 901.0410849376912,
"volume_molar": 9.04366040672982,
"formula_full": "Na2 Fe8 Mo10 O40",
"formula_reduced": "NaFe4(MoO4)5",
"formula_anonymous": "AB4C5D20",
"energy": -491.75382606,
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"updated_at": "2021-11-28T01:36:46.644000Z",
"spacegroup": 2
},
{
"id": "mp-1222106",
"created_at": "2022-09-04T14:45:07.572697Z",
"structure_string": "Mn23 B3 C3\n1.0\n6.392366 -3.704030 0.000000\n6.392366 3.704030 0.000000\n4.246081 0.000000 6.045906\nMn B C\n23 3 3\ndirect\n0.378938 0.378938 0.378938 Mn\n0.382995 0.382995 0.854716 Mn\n0.854716 0.382995 0.382995 Mn\n0.382995 0.854716 0.382995 Mn\n0.617189 0.617189 0.617189 Mn\n0.620093 0.620093 0.142259 Mn\n0.142259 0.620093 0.620093 Mn\n0.620093 0.142259 0.620093 Mn\n0.001293 0.346095 0.001293 Mn\n0.346095 0.001293 0.001293 Mn\n0.001293 0.001293 0.346095 Mn\n0.342464 0.993606 0.660235 Mn\n0.993606 0.342464 0.660235 Mn\n0.001144 0.001144 0.664074 Mn\n0.660235 0.993606 0.342464 Mn\n0.664074 0.001144 0.001144 Mn\n0.660235 0.342464 0.993606 Mn\n0.001144 0.664074 0.001144 Mn\n0.993606 0.660235 0.342464 Mn\n0.342464 0.660235 0.993606 Mn\n0.006990 0.006990 0.006990 Mn\n0.248335 0.248335 0.248335 Mn\n0.748409 0.748409 0.748409 Mn\n0.271859 0.725508 0.271859 B\n0.725508 0.271859 0.271859 B\n0.271859 0.271859 0.725508 B\n0.722259 0.275591 0.722259 C\n0.275591 0.722259 0.722259 C\n0.722259 0.722259 0.275591 C\n",
"nsites": 29,
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"elements": [
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"B",
"C"
],
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"density": 7.725718740265968,
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"volume": 286.30406526687636,
"volume_molar": 5.945390969646057,
"formula_full": "Mn23 B3 C3",
"formula_reduced": "Mn23(BC)3",
"formula_anonymous": "A3B3C23",
"energy": -263.14889117,
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"updated_at": "2021-11-28T01:36:50.687000Z",
"spacegroup": 160
},
{
"id": "mp-774933",
"created_at": "2022-09-04T14:45:07.576860Z",
"structure_string": "Li4 Nb1 Fe1 Te2 O12\n1.0\n5.176425 0.000000 0.000000\n0.004498 5.444108 0.000000\n0.024532 0.516061 7.513122\nLi Nb Fe Te O\n4 1 1 2 12\ndirect\n0.001499 0.571070 0.262583 Li\n0.500874 0.053498 0.800445 Li\n0.004194 0.587521 0.806061 Li\n0.496499 0.019037 0.248807 Li\n0.498786 0.500020 0.505881 Nb\n0.000871 0.014230 0.001671 Fe\n0.998512 0.003704 0.500400 Te\n0.499497 0.500828 0.002848 Te\n0.693687 0.809558 0.430018 O\n0.874498 0.989275 0.738898 O\n0.674181 0.187317 0.049171 O\n0.818074 0.308041 0.429121 O\n0.206975 0.309765 0.928931 O\n0.627352 0.492749 0.749578 O\n0.375895 0.488095 0.248770 O\n0.806942 0.678721 0.050624 O\n0.178636 0.683648 0.559182 O\n0.306450 0.794152 0.936322 O\n0.121580 0.975098 0.260801 O\n0.314998 0.176073 0.561087 O\n",
"nsites": 20,
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"elements": [
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"Fe",
"Te",
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],
"chemical_system": "Fe-Li-Nb-O-Te",
"density": 4.891628178993716,
"density_atomic": 0.09446107777410491,
"volume": 211.7274169560947,
"volume_molar": 6.3752615383040645,
"formula_full": "Li4 Nb1 Fe1 Te2 O12",
"formula_reduced": "Li4NbFe(TeO6)2",
"formula_anonymous": "ABC2D4E12",
"energy": -133.61698556,
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"updated_at": "2021-11-28T01:36:46.584000Z",
"spacegroup": 1
},
{
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{
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{
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"structure_string": "Cd4 Se6 N4 O30\n1.0\n19.233173 0.000000 0.000000\n0.000000 5.237224 0.000000\n0.000000 0.513542 7.094254\nCd Se N O\n4 6 4 30\ndirect\n0.574135 0.786078 0.241636 Cd\n0.074135 0.213922 0.758364 Cd\n0.425865 0.213922 0.758364 Cd\n0.925865 0.786078 0.241636 Cd\n0.250000 0.032754 0.663937 Se\n0.750000 0.967246 0.336063 Se\n0.551946 0.686651 0.762530 Se\n0.051946 0.313349 0.237470 Se\n0.448054 0.313349 0.237470 Se\n0.948054 0.686651 0.762530 Se\n0.698723 0.310782 0.808640 N\n0.198723 0.689218 0.191360 N\n0.301277 0.689218 0.191360 N\n0.801277 0.310782 0.808640 N\n0.250000 0.346573 0.580247 O\n0.750000 0.653427 0.419753 O\n0.250000 0.845892 0.252961 O\n0.750000 0.154108 0.747039 O\n0.321580 0.972329 0.797297 O\n0.821580 0.027671 0.202703 O\n0.678420 0.027671 0.202703 O\n0.178420 0.972329 0.797297 O\n0.475802 0.823210 0.807683 O\n0.975802 0.176790 0.192317 O\n0.524198 0.176790 0.192317 O\n0.024198 0.823210 0.807683 O\n0.465206 0.616522 0.282562 O\n0.965206 0.383478 0.717438 O\n0.534794 0.383478 0.717438 O\n0.034794 0.616522 0.282562 O\n0.592998 0.833356 0.571910 O\n0.092998 0.166644 0.428090 O\n0.407002 0.166644 0.428090 O\n0.907002 0.833356 0.571910 O\n0.606670 0.702836 0.943367 O\n0.106670 0.297164 0.056633 O\n0.393330 0.297164 0.056633 O\n0.893330 0.702836 0.943367 O\n0.638411 0.489594 0.435234 O\n0.138411 0.510406 0.564766 O\n0.361589 0.510406 0.564766 O\n0.861589 0.489594 0.435234 O\n0.250000 0.531908 0.131566 O\n0.750000 0.468092 0.868434 O\n",
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{
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]
}