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{
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{
"id": "mp-997104",
"created_at": "2022-09-04T14:39:19.293356Z",
"structure_string": "Cu2 Cl2 O4\n1.0\n1.838399 6.267193 0.000000\n-1.838399 6.267193 0.000000\n0.000000 2.202268 5.946885\nCu Cl O\n2 2 4\ndirect\n0.668411 0.668411 0.263773 Cu\n0.331589 0.331589 0.736227 Cu\n0.718857 0.718857 0.773265 Cl\n0.281143 0.281143 0.226735 Cl\n0.795520 0.143897 0.685780 O\n0.856103 0.204480 0.314220 O\n0.204480 0.856103 0.314220 O\n0.143897 0.795520 0.685780 O\n",
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{
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"structure_string": "Pm2 Ho6\n1.0\n3.628958 -6.285540 0.000000\n3.628958 6.285540 0.000000\n0.000000 0.000000 5.692979\nPm Ho\n2 6\ndirect\n0.333333 0.666667 0.750000 Pm\n0.666667 0.333333 0.250000 Pm\n0.165455 0.330911 0.250000 Ho\n0.669089 0.834545 0.250000 Ho\n0.165455 0.834545 0.250000 Ho\n0.834545 0.669089 0.750000 Ho\n0.330911 0.165455 0.750000 Ho\n0.834545 0.165455 0.750000 Ho\n",
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"formula_full": "Pm2 Ho6",
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{
"id": "mp-672231",
"created_at": "2022-09-04T14:39:19.393201Z",
"structure_string": "La6 Ge6 Br4\n1.0\n2.192760 9.437537 0.000000\n-2.192760 9.437537 0.000000\n0.000000 1.566857 10.929722\nLa Ge Br\n6 6 4\ndirect\n0.530428 0.530428 0.169038 La\n0.322366 0.322366 0.146842 La\n0.677634 0.677634 0.853158 La\n0.469572 0.469572 0.830962 La\n0.387816 0.387816 0.488259 La\n0.612184 0.612184 0.511741 La\n0.068076 0.068076 0.955662 Ge\n0.023252 0.023252 0.384212 Ge\n0.906877 0.906877 0.280246 Ge\n0.976748 0.976748 0.615788 Ge\n0.093123 0.093123 0.719754 Ge\n0.931924 0.931924 0.044338 Ge\n0.775293 0.775293 0.608814 Br\n0.700438 0.700438 0.129869 Br\n0.224707 0.224707 0.391186 Br\n0.299562 0.299562 0.870131 Br\n",
"nsites": 16,
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"elements": [
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"density": 5.8324863050068325,
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"volume": 452.3648783931237,
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"formula_full": "La6 Ge6 Br4",
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"formula_anonymous": "A2B3C3",
"energy": -86.06532005999999,
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"spacegroup": 12
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{
"id": "mp-765999",
"created_at": "2022-09-04T14:39:18.904046Z",
"structure_string": "Li4 V4 C4 O16\n1.0\n3.185226 0.000038 0.020572\n0.185616 0.004049 9.427815\n-0.000120 -9.363829 -0.004106\nLi V C O\n4 4 4 16\ndirect\n0.252630 0.408624 0.808063 Li\n0.252796 0.908391 0.691924 Li\n0.747194 0.091595 0.308061 Li\n0.747366 0.591350 0.191961 Li\n0.239848 0.881311 0.061576 V\n0.760136 0.118670 0.938425 V\n0.240259 0.381026 0.438734 V\n0.759803 0.618969 0.561293 V\n0.255768 0.334011 0.130133 C\n0.256004 0.834011 0.369786 C\n0.743981 0.165999 0.630225 C\n0.744233 0.666015 0.869847 C\n0.251399 0.998454 0.887350 O\n0.251512 0.498831 0.612681 O\n0.748541 0.501161 0.387319 O\n0.748616 0.001527 0.112656 O\n0.240066 0.260651 0.248804 O\n0.240934 0.760457 0.251176 O\n0.759092 0.239547 0.748830 O\n0.759942 0.739389 0.751188 O\n0.265327 0.260062 0.007087 O\n0.265339 0.760286 0.492855 O\n0.734671 0.239712 0.507146 O\n0.734695 0.739938 0.992913 O\n0.256900 0.466824 0.127684 O\n0.256854 0.966831 0.372129 O\n0.743063 0.033171 0.627884 O\n0.743047 0.533195 0.872272 O\n",
"nsites": 28,
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"elements": [
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"C",
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],
"chemical_system": "C-Li-O-V",
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"density_atomic": 0.09958835579521118,
"volume": 281.15736801175717,
"volume_molar": 6.047033020992582,
"formula_full": "Li4 V4 C4 O16",
"formula_reduced": "LiVCO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:34:25.013000Z",
"spacegroup": 14
},
{
"id": "mp-1245899",
"created_at": "2022-09-04T14:39:18.910212Z",
"structure_string": "Co12 Sb4 N4\n1.0\n5.484514 0.000000 0.000000\n0.000000 5.563497 0.000000\n0.000000 0.000000 7.790961\nCo Sb N\n12 4 4\ndirect\n0.761694 0.757002 0.007585 Co\n0.738306 0.257002 0.492415 Co\n0.238306 0.242998 0.507585 Co\n0.261694 0.742998 0.992415 Co\n0.238306 0.242998 0.992415 Co\n0.261694 0.742998 0.507585 Co\n0.761694 0.757002 0.492415 Co\n0.738306 0.257002 0.007585 Co\n0.498319 0.959531 0.250000 Co\n0.001681 0.459531 0.250000 Co\n0.501681 0.040469 0.750000 Co\n0.998319 0.540469 0.750000 Co\n0.492890 0.491014 0.250000 Sb\n0.007110 0.991014 0.250000 Sb\n0.507110 0.508986 0.750000 Sb\n0.992890 0.008986 0.750000 Sb\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.000000 N\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Co-N-Sb",
"density": 8.733215598413578,
"density_atomic": 0.08413040075523356,
"volume": 237.72619434189303,
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"formula_full": "Co12 Sb4 N4",
"formula_reduced": "Co3SbN",
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"energy": -135.32064985,
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"updated_at": "2021-11-28T01:34:30.774000Z",
"spacegroup": 62
},
{
"id": "mp-1236087",
"created_at": "2022-09-04T14:39:18.920720Z",
"structure_string": "Sr4 Li1 Mn2 Ga2 O11\n1.0\n-4.171801 3.925230 -0.001643\n-4.171793 -3.925227 -0.001633\n-4.168592 -0.000009 7.623619\nSr Li Mn Ga O\n4 1 2 2 11\ndirect\n0.081964 0.581966 0.760475 Sr\n0.655983 0.155985 0.759374 Sr\n0.371313 0.871314 0.258169 Sr\n0.870515 0.370514 0.258168 Sr\n0.409894 0.909891 0.676114 Li\n0.250538 0.261410 0.488316 Mn\n0.761411 0.750537 0.488316 Mn\n0.509409 0.483685 0.005524 Ga\n0.983684 0.009410 0.005524 Ga\n0.163915 0.078690 0.757922 O\n0.578691 0.663907 0.757917 O\n0.322017 0.437203 0.240866 O\n0.937203 0.822022 0.240867 O\n0.527492 0.027492 0.446048 O\n0.979316 0.479317 0.540178 O\n0.000966 0.999939 0.499189 O\n0.499936 0.500963 0.499184 O\n0.750798 0.250797 0.997215 O\n0.750230 0.749487 0.000161 O\n0.249487 0.250235 0.000162 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.2046575232528145,
"density_atomic": 0.08008616085715631,
"volume": 249.7310369974221,
"volume_molar": 7.5195772846962186,
"formula_full": "Sr4 Li1 Mn2 Ga2 O11",
"formula_reduced": "Sr4LiMn2Ga2O11",
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"energy": -136.64331469,
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"spacegroup": 42
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{
"id": "mp-34144",
"created_at": "2022-09-04T14:39:18.921662Z",
"structure_string": "Mg6 Al12 O24\n1.0\n2.886826 -5.000130 0.000000\n2.886826 5.000130 0.000000\n0.000000 0.000000 14.159491\nMg Al O\n6 12 24\ndirect\n0.333333 0.666667 0.003963 Mg\n0.000000 0.000000 0.666455 Mg\n0.666667 0.333333 0.961518 Mg\n0.666667 0.333333 0.584329 Mg\n0.666667 0.333333 0.334534 Mg\n0.333333 0.666667 0.246325 Mg\n0.000000 0.000000 0.914154 Al\n0.497633 0.995266 0.790822 Al\n0.497633 0.502367 0.790822 Al\n0.166449 0.332898 0.457505 Al\n0.004734 0.502367 0.790822 Al\n0.333333 0.666667 0.623083 Al\n0.166449 0.833551 0.457505 Al\n0.830558 0.661117 0.125793 Al\n0.667102 0.833551 0.457505 Al\n0.830558 0.169442 0.125793 Al\n0.000000 0.000000 0.290893 Al\n0.338883 0.169442 0.125793 Al\n0.340472 0.170236 0.866894 O\n0.829764 0.170236 0.866894 O\n0.666667 0.333333 0.726062 O\n0.829764 0.659528 0.866894 O\n0.035961 0.517980 0.537099 O\n0.185826 0.371653 0.711565 O\n0.482020 0.517980 0.537099 O\n0.185826 0.814174 0.711565 O\n0.333333 0.666667 0.387584 O\n0.333333 0.666667 0.862171 O\n0.482020 0.964039 0.537099 O\n0.628347 0.814174 0.711565 O\n0.708302 0.854151 0.203085 O\n0.851690 0.703380 0.379946 O\n0.145849 0.854151 0.203085 O\n0.851690 0.148310 0.379946 O\n0.000000 0.000000 0.043074 O\n0.000000 0.000000 0.528321 O\n0.145849 0.291698 0.203085 O\n0.296620 0.148310 0.379946 O\n0.512850 0.025700 0.053848 O\n0.512850 0.487150 0.053848 O\n0.666667 0.333333 0.197980 O\n0.974300 0.487150 0.053848 O\n",
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"formula_full": "Mg6 Al12 O24",
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{
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"structure_string": "K12 In4 F24\n1.0\n9.135562 0.000000 0.000000\n0.000000 9.135562 0.000000\n0.000000 0.000000 9.135562\nK In F\n12 4 24\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 K\n0.750000 0.250000 0.750000 K\n0.750000 0.750000 0.250000 K\n0.250000 0.750000 0.750000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 In\n0.250000 0.750000 0.250000 In\n0.250000 0.250000 0.750000 In\n0.750000 0.250000 0.250000 In\n0.710259 0.972205 0.801247 F\n0.801247 0.710259 0.972205 F\n0.972205 0.801247 0.710259 F\n0.027795 0.801247 0.289741 F\n0.198753 0.289741 0.972205 F\n0.198753 0.710259 0.027795 F\n0.972205 0.198753 0.289741 F\n0.801247 0.289741 0.027795 F\n0.027795 0.198753 0.710259 F\n0.289741 0.027795 0.801247 F\n0.289741 0.972205 0.198753 F\n0.710259 0.027795 0.198753 F\n0.789741 0.527795 0.698753 F\n0.698753 0.789741 0.527795 F\n0.527795 0.698753 0.789741 F\n0.472205 0.698753 0.210259 F\n0.301247 0.210259 0.527795 F\n0.301247 0.789741 0.472205 F\n0.527795 0.301247 0.210259 F\n0.698753 0.210259 0.472205 F\n0.472205 0.301247 0.789741 F\n0.210259 0.472205 0.698753 F\n0.210259 0.527795 0.301247 F\n0.789741 0.472205 0.301247 F\n",
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{
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"created_at": "2022-09-04T14:39:18.926104Z",
"structure_string": "Fe8 O10 F6\n1.0\n4.711372 0.000000 0.000000\n-0.145273 7.654571 0.000000\n-0.171292 -1.923804 7.508076\nFe O F\n8 10 6\ndirect\n0.451327 0.258576 0.742276 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.548673 0.741424 0.257724 Fe\n0.045455 0.383330 0.119534 Fe\n0.020190 0.115918 0.347469 Fe\n0.979810 0.884082 0.652531 Fe\n0.954545 0.616670 0.880466 Fe\n0.812245 0.590336 0.103779 O\n0.794177 0.849320 0.859577 O\n0.678783 0.470055 0.708757 O\n0.693311 0.970571 0.222329 O\n0.697317 0.718496 0.489957 O\n0.321217 0.529945 0.291243 O\n0.302683 0.281504 0.510043 O\n0.306689 0.029429 0.777671 O\n0.205823 0.150680 0.140423 O\n0.187755 0.409664 0.896221 O\n0.809280 0.100437 0.590887 F\n0.811940 0.342044 0.333922 F\n0.703627 0.225766 0.963512 F\n0.296373 0.774234 0.036488 F\n0.188060 0.657956 0.666078 F\n0.190720 0.899563 0.409113 F\n",
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{
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"structure_string": "Er8 Pt4\n1.0\n4.744690 0.000000 0.000000\n0.000000 7.093912 0.000000\n0.000000 0.000000 8.717672\nEr Pt\n8 4\ndirect\n0.750000 0.644045 0.420374 Er\n0.250000 0.355955 0.579626 Er\n0.750000 0.144045 0.079626 Er\n0.250000 0.855955 0.920374 Er\n0.750000 0.510428 0.832355 Er\n0.250000 0.489572 0.167645 Er\n0.750000 0.010428 0.667645 Er\n0.250000 0.989572 0.332355 Er\n0.750000 0.240838 0.405939 Pt\n0.250000 0.759162 0.594061 Pt\n0.750000 0.740838 0.094061 Pt\n0.250000 0.259162 0.905939 Pt\n",
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}