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{
"id": "mp-757111",
"created_at": "2022-09-04T14:41:20.222637Z",
"structure_string": "Sb4 O4 F12\n1.0\n6.738797 0.000000 0.000000\n-2.633714 7.277142 0.000000\n-3.081800 -2.441012 7.456736\nSb O F\n4 4 12\ndirect\n0.513851 0.519137 0.208205 Sb\n0.336961 0.111985 0.394302 Sb\n0.663039 0.888015 0.605698 Sb\n0.486149 0.480863 0.791795 Sb\n0.599904 0.767824 0.364699 O\n0.472586 0.348733 0.349181 O\n0.527414 0.651267 0.650819 O\n0.400096 0.232176 0.635301 O\n0.555124 0.673960 0.026180 F\n0.289751 0.943267 0.183537 F\n0.190076 0.458754 0.086080 F\n0.827713 0.553515 0.272644 F\n0.989484 0.955459 0.697652 F\n0.679474 0.122496 0.508229 F\n0.320526 0.877503 0.491771 F\n0.010516 0.044541 0.302348 F\n0.172287 0.446485 0.727356 F\n0.809924 0.541246 0.913920 F\n0.710249 0.056733 0.816463 F\n0.444876 0.326040 0.973820 F\n",
"nsites": 20,
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"elements": [
"Sb",
"O",
"F"
],
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"density": 3.5375683822828177,
"density_atomic": 0.0546937882429324,
"volume": 365.6722388869165,
"volume_molar": 11.010648473006786,
"formula_full": "Sb4 O4 F12",
"formula_reduced": "SbOF3",
"formula_anonymous": "ABC3",
"energy": -105.9384095,
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"total_magnetization": 7.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.291000Z",
"spacegroup": 2
},
{
"id": "mp-757110",
"created_at": "2022-09-04T14:46:41.485602Z",
"structure_string": "Na12 Ni4 P4 C4 O28\n1.0\n0.071691 5.334374 6.566237\n-0.071595 -5.334478 6.566323\n8.867787 0.015398 0.000149\nNa Ni P C O\n12 4 4 4 28\ndirect\n0.243761 0.241658 0.001348 Na\n0.743587 0.741660 0.001040 Na\n0.991656 0.993675 0.998785 Na\n0.491669 0.493673 0.998817 Na\n0.333509 0.894620 0.161624 Na\n0.833586 0.394525 0.161539 Na\n0.644614 0.083469 0.838372 Na\n0.144537 0.583626 0.838459 Na\n0.493614 0.995483 0.498004 Na\n0.993603 0.495484 0.498029 Na\n0.745557 0.243476 0.502031 Na\n0.245400 0.743759 0.501939 Na\n0.891776 0.845224 0.287062 Ni\n0.095241 0.141823 0.712924 Ni\n0.391829 0.345206 0.287285 Ni\n0.595216 0.641762 0.712717 Ni\n0.608894 0.628247 0.346948 P\n0.108942 0.128286 0.347096 P\n0.378293 0.358950 0.653056 P\n0.878235 0.858896 0.652893 P\n0.618382 0.118981 0.163831 C\n0.118253 0.619079 0.163797 C\n0.368953 0.868366 0.836173 C\n0.869100 0.368261 0.836205 C\n0.530391 0.206884 0.062262 O\n0.030250 0.707108 0.062296 O\n0.456935 0.780437 0.937743 O\n0.957061 0.280189 0.937695 O\n0.735027 0.000099 0.121638 O\n0.234829 0.500219 0.121560 O\n0.250067 0.984996 0.878369 O\n0.750266 0.484863 0.878458 O\n0.061679 0.987059 0.252575 O\n0.561471 0.487059 0.252476 O\n0.736964 0.811525 0.747282 O\n0.237097 0.311633 0.747605 O\n0.253276 0.171735 0.254390 O\n0.753131 0.671654 0.254056 O\n0.921566 0.003174 0.745760 O\n0.421830 0.503174 0.745861 O\n0.587792 0.152599 0.304544 O\n0.087692 0.652569 0.304571 O\n0.402501 0.837704 0.695460 O\n0.902617 0.337757 0.695430 O\n0.466288 0.773189 0.358886 O\n0.966300 0.273221 0.358924 O\n0.523194 0.216301 0.641118 O\n0.023194 0.716277 0.641077 O\n0.170573 0.064147 0.504162 O\n0.670711 0.564073 0.503956 O\n0.814198 0.920635 0.495825 O\n0.314094 0.420731 0.496048 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 3.022073781173736,
"density_atomic": 0.08370687524300703,
"volume": 621.2154001572785,
"volume_molar": 7.194320350051649,
"formula_full": "Na12 Ni4 P4 C4 O28",
"formula_reduced": "Na3NiPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -350.83762192,
"energy_per_atom": -6.746877344615385,
"energy_above_hull": null,
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"energy_uncorrected": -321.43762192,
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"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.135000Z",
"spacegroup": 4
},
{
"id": "mp-757109",
"created_at": "2022-09-04T14:43:12.316157Z",
"structure_string": "Li12 V2 Co2 P4 C4 O28\n1.0\n0.472421 4.979416 6.541002\n-0.471750 -4.980028 6.541584\n8.496609 0.136182 0.000428\nLi V Co P C O\n12 2 2 4 4 28\ndirect\n0.521947 0.728154 0.105846 Li\n0.021824 0.228081 0.105814 Li\n0.477195 0.272848 0.896210 Li\n0.977156 0.772871 0.896203 Li\n0.145103 0.877153 0.277837 Li\n0.645086 0.377190 0.277887 Li\n0.372845 0.104936 0.277901 Li\n0.872801 0.604922 0.277912 Li\n0.626195 0.892301 0.723715 Li\n0.126282 0.392405 0.723597 Li\n0.857720 0.123617 0.723639 Li\n0.357731 0.623384 0.723441 Li\n0.770684 0.979314 0.327173 V\n0.270563 0.479473 0.327184 V\n0.730808 0.519172 0.670305 Co\n0.230817 0.019157 0.670333 Co\n0.492141 0.757823 0.412483 P\n0.992122 0.257874 0.412459 P\n0.509626 0.240328 0.590309 P\n0.009660 0.740370 0.590312 P\n0.710680 0.039321 0.036264 C\n0.210707 0.539351 0.036236 C\n0.286064 0.964029 0.960203 C\n0.786000 0.463978 0.960203 C\n0.835007 0.914975 0.066665 O\n0.335015 0.414979 0.066636 O\n0.321506 0.928577 0.102640 O\n0.821453 0.428525 0.102656 O\n0.618255 0.131742 0.157919 O\n0.118285 0.631804 0.157908 O\n0.459957 0.290047 0.425163 O\n0.960007 0.790077 0.425165 O\n0.334565 0.915376 0.435908 O\n0.834576 0.415435 0.435965 O\n0.666671 0.083189 0.569444 O\n0.166810 0.583300 0.569434 O\n0.544244 0.705606 0.576397 O\n0.044313 0.205633 0.576373 O\n0.377113 0.873402 0.836518 O\n0.876874 0.373156 0.836531 O\n0.678401 0.071628 0.893120 O\n0.178414 0.571675 0.893085 O\n0.161212 0.088456 0.932827 O\n0.661335 0.588592 0.932844 O\n0.453241 0.613482 0.306493 O\n0.953148 0.113556 0.306502 O\n0.636550 0.796774 0.306599 O\n0.136489 0.296866 0.306516 O\n0.549385 0.386855 0.694287 O\n0.049347 0.886936 0.694338 O\n0.362979 0.200691 0.694320 O\n0.863098 0.700607 0.694271 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"V",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-O-P-V",
"density": 2.7729956759669516,
"density_atomic": 0.09408478823191226,
"volume": 552.6929589491526,
"volume_molar": 6.400759222793651,
"formula_full": "Li12 V2 Co2 P4 C4 O28",
"formula_reduced": "Li6VCoP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -375.34184926,
"energy_per_atom": -7.218112485769231,
"energy_above_hull": null,
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"energy_uncorrected": -349.42984926,
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"updated_at": "2021-11-28T01:36:03.667000Z",
"spacegroup": 6
},
{
"id": "mp-757108",
"created_at": "2022-09-04T14:46:06.398695Z",
"structure_string": "Li12 Fe4 P4 C4 O28\n1.0\n0.368816 4.854159 -0.000202\n-0.000816 -0.000171 6.465873\n17.273960 -0.109305 -0.002370\nLi Fe P C O\n12 4 4 4 28\ndirect\n0.774152 0.268507 0.055839 Li\n0.773978 0.268265 0.555856 Li\n0.225905 0.768277 0.444120 Li\n0.226021 0.768453 0.944174 Li\n0.242071 0.477996 0.145245 Li\n0.242047 0.477520 0.645334 Li\n0.757757 0.978080 0.354793 Li\n0.757917 0.977952 0.854772 Li\n0.779414 0.738211 0.182133 Li\n0.779418 0.737918 0.682179 Li\n0.220491 0.238163 0.317875 Li\n0.220658 0.238004 0.817860 Li\n0.251304 0.988630 0.627759 Fe\n0.748710 0.489359 0.872040 Fe\n0.251235 0.989515 0.127937 Fe\n0.748538 0.489436 0.372086 Fe\n0.721551 0.246631 0.204700 P\n0.721618 0.246330 0.704684 P\n0.278311 0.746677 0.295296 P\n0.278428 0.746511 0.795318 P\n0.714484 0.766369 0.022412 C\n0.714523 0.766120 0.522405 C\n0.285482 0.266231 0.477583 C\n0.285664 0.266373 0.977587 C\n0.971503 0.778429 0.033330 O\n0.971567 0.778301 0.533287 O\n0.028464 0.278469 0.466688 O\n0.028666 0.278450 0.966684 O\n0.367339 0.243051 0.048454 O\n0.367144 0.242587 0.548437 O\n0.632741 0.742945 0.451547 O\n0.632887 0.743077 0.951525 O\n0.528524 0.772717 0.080125 O\n0.528725 0.772258 0.580160 O\n0.471405 0.272749 0.419864 O\n0.471573 0.272728 0.919862 O\n0.842004 0.057101 0.157603 O\n0.842105 0.056803 0.657604 O\n0.157906 0.557107 0.342359 O\n0.158107 0.556986 0.842415 O\n0.823569 0.437357 0.156816 O\n0.823574 0.437074 0.656793 O\n0.176261 0.937372 0.343228 O\n0.176406 0.937245 0.843223 O\n0.189210 0.743212 0.210973 O\n0.189253 0.742881 0.711003 O\n0.810662 0.243147 0.289020 O\n0.810789 0.243004 0.789009 O\n0.400353 0.232439 0.207048 O\n0.400451 0.232067 0.707036 O\n0.599499 0.732534 0.292960 O\n0.599635 0.732391 0.792959 O\n",
"nsites": 52,
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"elements": [
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"C",
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],
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"density": 2.836588361539862,
"density_atomic": 0.0958653197944405,
"volume": 542.4276486168424,
"volume_molar": 6.281876254012392,
"formula_full": "Li12 Fe4 P4 C4 O28",
"formula_reduced": "Li3FePCO7",
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"energy": -374.80988113,
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"updated_at": "2021-11-28T01:37:23.896000Z",
"spacegroup": 4
},
{
"id": "mp-757107",
"created_at": "2022-09-04T14:45:17.403124Z",
"structure_string": "Li4 Fe4 Si4 O14\n1.0\n-2.536619 4.235550 0.003134\n-0.013474 0.001708 13.340653\n2.536505 4.235490 -0.002052\nLi Fe Si O\n4 4 4 14\ndirect\n0.251802 0.582210 0.349356 Li\n0.252030 0.917744 0.348959 Li\n0.651234 0.417778 0.747880 Li\n0.650418 0.082214 0.748369 Li\n0.966938 0.499931 0.033190 Fe\n0.979018 0.749966 0.013506 Fe\n0.966429 0.999976 0.033717 Fe\n0.986311 0.249983 0.020916 Fe\n0.304794 0.362385 0.399042 Si\n0.303846 0.137578 0.399741 Si\n0.600517 0.637558 0.695905 Si\n0.600768 0.862394 0.695372 Si\n0.156226 0.250085 0.371993 O\n0.628011 0.750041 0.843698 O\n0.661388 0.134310 0.129520 O\n0.662749 0.364856 0.127952 O\n0.871753 0.865015 0.337450 O\n0.870841 0.634462 0.338256 O\n0.257544 0.870291 0.720059 O\n0.256887 0.630260 0.721038 O\n0.280322 0.370434 0.742093 O\n0.278507 0.130450 0.743539 O\n0.076929 0.055146 0.371466 O\n0.078069 0.444924 0.370239 O\n0.629096 0.555112 0.922736 O\n0.629365 0.944898 0.922216 O\n",
"nsites": 26,
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"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.4031536882486666,
"density_atomic": 0.09070150660831228,
"volume": 286.6545548386431,
"volume_molar": 6.639515687436338,
"formula_full": "Li4 Fe4 Si4 O14",
"formula_reduced": "Li2Fe2Si2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -198.24937254,
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"updated_at": "2021-11-28T01:36:59.013000Z",
"spacegroup": 40
},
{
"id": "mp-757106",
"created_at": "2022-09-04T14:47:18.030936Z",
"structure_string": "Li8 Sn8 P8 O32\n1.0\n12.557185 0.000000 0.000000\n0.000000 6.282320 0.000000\n0.000000 1.604967 9.658520\nLi Sn P O\n8 8 8 32\ndirect\n0.865210 0.037492 0.951584 Li\n0.634790 0.037492 0.451584 Li\n0.373164 0.496398 0.657698 Li\n0.126836 0.496398 0.157698 Li\n0.873164 0.503602 0.842302 Li\n0.626836 0.503602 0.342302 Li\n0.365210 0.962508 0.548416 Li\n0.134790 0.962508 0.048416 Li\n0.088797 0.896045 0.732765 Sn\n0.411203 0.896045 0.232765 Sn\n0.643772 0.646503 0.981895 Sn\n0.856228 0.646503 0.481895 Sn\n0.143772 0.353497 0.518105 Sn\n0.356228 0.353497 0.018105 Sn\n0.588797 0.103955 0.767235 Sn\n0.911203 0.103955 0.267235 Sn\n0.344710 0.858561 0.846608 P\n0.155290 0.858561 0.346608 P\n0.610507 0.627008 0.636874 P\n0.889493 0.627008 0.136874 P\n0.110507 0.372992 0.863126 P\n0.389493 0.372992 0.363126 P\n0.844710 0.141439 0.653392 P\n0.655290 0.141439 0.153392 P\n0.262993 0.915772 0.407979 O\n0.914072 0.932815 0.692286 O\n0.237007 0.915772 0.907979 O\n0.585928 0.932815 0.192286 O\n0.328247 0.759333 0.714369 O\n0.548879 0.844071 0.607768 O\n0.171753 0.759333 0.214369 O\n0.951121 0.844071 0.107768 O\n0.405134 0.693666 0.960582 O\n0.684477 0.613828 0.765586 O\n0.094866 0.693666 0.460582 O\n0.680265 0.605811 0.506383 O\n0.030236 0.566771 0.839262 O\n0.815523 0.613828 0.265586 O\n0.819735 0.605811 0.006383 O\n0.469764 0.566771 0.339262 O\n0.530236 0.433229 0.660738 O\n0.180265 0.394189 0.993617 O\n0.184477 0.386172 0.734414 O\n0.969764 0.433229 0.160738 O\n0.319735 0.394189 0.493617 O\n0.905134 0.306334 0.539418 O\n0.315523 0.386172 0.234414 O\n0.594866 0.306334 0.039418 O\n0.048879 0.155929 0.892232 O\n0.828247 0.240667 0.785631 O\n0.451121 0.155929 0.392232 O\n0.671753 0.240667 0.285631 O\n0.414072 0.067185 0.807714 O\n0.762993 0.084228 0.092021 O\n0.085928 0.067185 0.307714 O\n0.737007 0.084228 0.592021 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Li-O-P-Sn",
"density": 3.8464995341978296,
"density_atomic": 0.07349623582288164,
"volume": 761.9437835558576,
"volume_molar": 8.193808421036337,
"formula_full": "Li8 Sn8 P8 O32",
"formula_reduced": "LiSnPO4",
"formula_anonymous": "ABCD4",
"energy": -383.48786573,
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"updated_at": "2021-11-28T01:38:03.229000Z",
"spacegroup": 14
},
{
"id": "mp-757105",
"created_at": "2022-09-04T14:44:43.402865Z",
"structure_string": "Li3 Mg1 V8 O16\n1.0\n9.873748 -2.940878 0.000000\n9.873748 2.940878 0.000000\n8.997813 0.000000 5.017871\nLi Mg V O\n3 1 8 16\ndirect\n0.000747 0.000747 0.000747 Li\n0.624802 0.624802 0.624802 Li\n0.122233 0.122233 0.122233 Li\n0.813083 0.813083 0.813083 Mg\n0.072919 0.072919 0.550496 V\n0.314977 0.314977 0.314977 V\n0.500152 0.500152 0.500152 V\n0.072919 0.550496 0.072919 V\n0.550496 0.072919 0.072919 V\n0.570517 0.570517 0.043241 V\n0.043241 0.570517 0.570517 V\n0.570517 0.043241 0.570517 V\n0.964053 0.425559 0.425559 O\n0.425559 0.964053 0.425559 O\n0.192596 0.192596 0.192596 O\n0.425559 0.425559 0.964053 O\n0.930445 0.930445 0.930445 O\n0.696767 0.696767 0.179645 O\n0.179645 0.696767 0.696767 O\n0.696767 0.179645 0.696767 O\n0.921114 0.458842 0.921114 O\n0.458842 0.921114 0.921114 O\n0.689455 0.689455 0.689455 O\n0.921114 0.921114 0.458842 O\n0.207141 0.207141 0.659755 O\n0.434649 0.434649 0.434649 O\n0.659755 0.207141 0.207141 O\n0.207141 0.659755 0.207141 O\n",
"nsites": 28,
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"elements": [
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"Mg",
"V",
"O"
],
"chemical_system": "Li-Mg-O-V",
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"volume": 291.412740613213,
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