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{
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{
"id": "mp-1341839",
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"structure_string": "Co2 Si4 O12\n1.0\n4.176096 4.662682 0.000000\n-4.176096 4.662682 0.000000\n0.000000 1.755631 4.985518\nCo Si O\n2 4 12\ndirect\n0.911380 0.088620 0.750000 Co\n0.088620 0.911380 0.250000 Co\n0.390719 0.208335 0.762591 Si\n0.791665 0.609281 0.737409 Si\n0.208335 0.390719 0.262591 Si\n0.609281 0.791665 0.237409 Si\n0.369839 0.346874 0.988134 O\n0.653126 0.630161 0.511866 O\n0.630161 0.653126 0.011866 O\n0.346874 0.369839 0.488134 O\n0.635811 0.088858 0.693547 O\n0.911142 0.364189 0.806453 O\n0.364189 0.911142 0.306453 O\n0.088858 0.635811 0.193547 O\n0.023388 0.194157 0.366773 O\n0.805843 0.976612 0.133227 O\n0.194157 0.023388 0.866773 O\n0.976612 0.805843 0.633227 O\n",
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{
"id": "mp-1246895",
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"structure_string": "Co2 Si4 N6\n1.0\n5.340503 -0.034229 0.000000\n-2.698728 4.675692 0.000000\n0.000000 0.000000 4.826468\nCo Si N\n2 4 6\ndirect\n0.000000 0.602876 0.499754 Co\n0.000000 0.397124 0.999754 Co\n0.338074 0.327427 0.493706 Si\n0.661926 0.989353 0.493706 Si\n0.661926 0.672573 0.993706 Si\n0.338074 0.010647 0.993706 Si\n0.389155 0.338679 0.855476 N\n0.610845 0.949525 0.855476 N\n0.610845 0.661321 0.355476 N\n0.389155 0.050475 0.355476 N\n0.000000 0.747618 0.889884 N\n0.000000 0.252382 0.389884 N\n",
"nsites": 12,
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"formula_full": "Co2 Si4 N6",
"formula_reduced": "CoSi2N3",
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"updated_at": "2021-11-28T01:37:12.608000Z",
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},
{
"id": "mp-1193158",
"created_at": "2022-09-04T14:43:09.430724Z",
"structure_string": "Co2 Si2 O12 F12\n1.0\n5.894663 0.000000 0.000000\n0.000000 8.573254 0.000000\n-1.275695 0.000000 7.243611\nCo Si O F\n2 2 12 12\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.879667 0.177817 0.897909 O\n0.879667 0.322183 0.397909 O\n0.120333 0.822183 0.102091 O\n0.120333 0.677817 0.602091 O\n0.047390 0.970430 0.767738 O\n0.047390 0.529570 0.267738 O\n0.952610 0.029570 0.232262 O\n0.952610 0.470430 0.732262 O\n0.722998 0.904016 0.966955 O\n0.722998 0.595984 0.466955 O\n0.277002 0.095984 0.033045 O\n0.277002 0.404016 0.533045 O\n0.447109 0.955536 0.717668 F\n0.447109 0.544464 0.217668 F\n0.552891 0.044464 0.282332 F\n0.552891 0.455536 0.782332 F\n0.680384 0.147167 0.591791 F\n0.680384 0.352833 0.091791 F\n0.319616 0.852833 0.408209 F\n0.319616 0.647167 0.908209 F\n0.729090 0.872921 0.531809 F\n0.729090 0.627079 0.031809 F\n0.270910 0.127079 0.468191 F\n0.270910 0.372921 0.968191 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "Co-F-O-Si",
"density": 2.6945349056066243,
"density_atomic": 0.07648886906041723,
"volume": 366.06633545442133,
"volume_molar": 7.87322499858537,
"formula_full": "Co2 Si2 O12 F12",
"formula_reduced": "CoSi(OF)6",
"formula_anonymous": "ABC6D6",
"energy": -137.80156566,
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"updated_at": "2021-11-28T01:36:02.470000Z",
"spacegroup": 14
},
{
"id": "mp-1147704",
"created_at": "2022-09-04T14:40:36.411443Z",
"structure_string": "Co2 Si2 N4\n1.0\n3.928076 0.000000 -1.785259\n-0.811377 3.843364 -1.785259\n-0.028676 -0.035361 5.150975\nCo Si N\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.835800 0.875000 0.250000 N\n0.625000 0.164200 0.750000 N\n0.414200 0.375000 0.250000 N\n0.125000 0.585800 0.750000 N\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Co-N-Si",
"density": 4.944198727023426,
"density_atomic": 0.10353514187440427,
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"formula_full": "Co2 Si2 N4",
"formula_reduced": "CoSiN2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:06.740000Z",
"spacegroup": 122
},
{
"id": "mp-1193831",
"created_at": "2022-09-04T14:41:27.698616Z",
"structure_string": "Co2 Si2 N10 Cl2 F12\n1.0\n6.772365 0.000000 0.000000\n0.000000 7.381283 0.000000\n0.000000 1.826377 10.536248\nCo Si N Cl F\n2 2 10 2 12\ndirect\n0.750000 0.851906 0.926322 Co\n0.250000 0.148094 0.073678 Co\n0.750000 0.664105 0.704559 Si\n0.250000 0.335895 0.295441 Si\n0.750000 0.739829 0.379759 N\n0.250000 0.260171 0.620241 N\n0.925697 0.742173 0.379413 N\n0.425697 0.257827 0.620587 N\n0.074303 0.257827 0.620587 N\n0.574303 0.742173 0.379413 N\n0.832520 0.572800 0.106568 N\n0.332520 0.427200 0.893432 N\n0.167480 0.427200 0.893432 N\n0.667480 0.572800 0.106568 N\n0.750000 0.083835 0.021687 Cl\n0.250000 0.916165 0.978313 Cl\n0.750000 0.472719 0.810453 F\n0.250000 0.527281 0.189547 F\n0.750000 0.876844 0.623502 F\n0.250000 0.123156 0.376498 F\n0.929388 0.755781 0.816381 F\n0.429388 0.244219 0.183619 F\n0.070612 0.244219 0.183619 F\n0.570612 0.755781 0.816381 F\n0.937576 0.598000 0.621637 F\n0.437576 0.402000 0.378363 F\n0.062424 0.402000 0.378363 F\n0.562424 0.598000 0.621637 F\n",
"nsites": 28,
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"elements": [
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"Si",
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"Cl",
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],
"chemical_system": "Cl-Co-F-N-Si",
"density": 1.932614171898139,
"density_atomic": 0.053161819157765994,
"volume": 526.6937897084679,
"volume_molar": 11.327943353722262,
"formula_full": "Co2 Si2 N10 Cl2 F12",
"formula_reduced": "CoSiN5ClF6",
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"energy": -171.81186336,
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"spacegroup": 11
},
{
"id": "mp-1226454",
"created_at": "2022-09-04T14:46:26.184279Z",
"structure_string": "Co2 Si2 H30 N12 O4 F12\n1.0\n6.632275 0.007914 -1.374029\n0.007001 8.173278 -0.014946\n-0.155515 -0.018533 10.471425\nCo Si H N O F\n2 2 30 12 4 12\ndirect\n0.260359 0.250397 0.283449 Co\n0.739641 0.749603 0.716551 Co\n0.165877 0.251809 0.808776 Si\n0.834123 0.748191 0.191224 Si\n0.352553 0.394708 0.080448 H\n0.646796 0.896052 0.918278 H\n0.647447 0.605292 0.919552 H\n0.353204 0.103948 0.081722 H\n0.219076 0.401105 0.499790 H\n0.777188 0.901667 0.499586 H\n0.780924 0.598895 0.500210 H\n0.222812 0.098333 0.500414 H\n0.192816 0.543891 0.383415 H\n0.804902 0.044554 0.616272 H\n0.807184 0.456109 0.616585 H\n0.195098 0.955446 0.383728 H\n0.004102 0.423824 0.389106 H\n0.993424 0.924961 0.608250 H\n0.995898 0.576176 0.610894 H\n0.006576 0.075039 0.391750 H\n0.490925 0.484752 0.212627 H\n0.508944 0.986600 0.786608 H\n0.509075 0.515247 0.787373 H\n0.491056 0.013400 0.213392 H\n0.247772 0.530842 0.160152 H\n0.752745 0.030719 0.839114 H\n0.752228 0.469158 0.839848 H\n0.247255 0.969281 0.160886 H\n0.000238 0.203243 0.069887 H\n0.999762 0.796757 0.930113 H\n0.936447 0.370848 0.141888 H\n0.063553 0.629152 0.858112 H\n0.883048 0.185132 0.191680 H\n0.116952 0.814868 0.808320 H\n0.350668 0.436876 0.172686 N\n0.648930 0.937663 0.826180 N\n0.649332 0.563124 0.827314 N\n0.351070 0.062337 0.173820 N\n0.988715 0.252427 0.158497 N\n0.011285 0.747573 0.841503 N\n0.158499 0.425346 0.402954 N\n0.839289 0.925916 0.596198 N\n0.841501 0.574654 0.597046 N\n0.160711 0.074084 0.403802 N\n0.527707 0.250484 0.401510 N\n0.472293 0.749516 0.598490 N\n0.680989 0.250209 0.354838 O\n0.319011 0.749791 0.645162 O\n0.536036 0.250497 0.521311 O\n0.463964 0.749503 0.478689 O\n0.927933 0.250816 0.709394 F\n0.072067 0.749184 0.290606 F\n0.243397 0.394918 0.709476 F\n0.761003 0.904453 0.282422 F\n0.756603 0.605082 0.290524 F\n0.238997 0.095547 0.717578 F\n0.089829 0.408441 0.899110 F\n0.916069 0.889685 0.091891 F\n0.910171 0.591559 0.100890 F\n0.083931 0.110315 0.908109 F\n0.398847 0.252311 0.912875 F\n0.601153 0.747689 0.087125 F\n",
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"elements": [
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"formula_full": "Co2 Si2 H30 N12 O4 F12",
"formula_reduced": "CoSiH15N6(OF3)2",
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"spacegroup": 2
},
{
"id": "mp-1246538",
"created_at": "2022-09-04T14:39:09.161551Z",
"structure_string": "Co2 Si14 N20\n1.0\n6.664457 0.000000 0.060135\n0.000000 6.921650 0.000000\n-2.486074 0.000000 9.381540\nCo Si N\n2 14 20\ndirect\n0.011301 0.898345 0.707613 Co\n0.011301 0.101655 0.207613 Co\n0.540487 0.982269 0.820379 Si\n0.540487 0.017731 0.320379 Si\n0.346054 0.020871 0.018407 Si\n0.346054 0.979129 0.518407 Si\n0.109805 0.402594 0.074869 Si\n0.109805 0.597406 0.574869 Si\n0.658240 0.361214 0.988954 Si\n0.658240 0.638786 0.488954 Si\n0.844337 0.617759 0.808438 Si\n0.844337 0.382241 0.308438 Si\n0.297152 0.618472 0.881074 Si\n0.297152 0.381528 0.381074 Si\n0.486152 0.366632 0.684500 Si\n0.486152 0.633368 0.184500 Si\n0.749445 0.847773 0.809894 N\n0.749445 0.152227 0.309894 N\n0.546879 0.137245 0.964425 N\n0.546879 0.862755 0.464425 N\n0.308585 0.869952 0.862407 N\n0.308585 0.130048 0.362407 N\n0.152975 0.159947 0.049941 N\n0.152975 0.840053 0.549941 N\n0.289959 0.505065 0.722291 N\n0.289959 0.494935 0.222291 N\n0.446495 0.120448 0.667647 N\n0.446495 0.879552 0.167647 N\n0.879514 0.382500 0.130402 N\n0.879514 0.617500 0.630402 N\n0.075298 0.568050 0.935238 N\n0.075298 0.431950 0.435238 N\n0.700264 0.414188 0.822921 N\n0.700264 0.585812 0.322921 N\n0.499358 0.543856 0.019899 N\n0.499358 0.456144 0.519899 N\n",
"nsites": 36,
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"elements": [
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"density_atomic": 0.08298827697238077,
"volume": 433.79620969816153,
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"formula_full": "Co2 Si14 N20",
"formula_reduced": "CoSi7N10",
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"updated_at": "2021-11-28T01:34:41.248000Z",
"spacegroup": 7
},
{
"id": "mp-1190800",
"created_at": "2022-09-04T14:44:56.227465Z",
"structure_string": "Co2 Se4 O16\n1.0\n6.887160 0.000000 0.000000\n0.000000 6.995805 0.000000\n0.000000 2.769701 7.051843\nCo Se O\n2 4 16\ndirect\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.740962 0.363672 0.046981 Se\n0.240962 0.636328 0.453019 Se\n0.259038 0.636328 0.953019 Se\n0.759038 0.363672 0.546981 Se\n0.705493 0.042586 0.268448 O\n0.205493 0.957414 0.231552 O\n0.294507 0.957414 0.731552 O\n0.794507 0.042586 0.768448 O\n0.946059 0.286399 0.964690 O\n0.446059 0.713601 0.535310 O\n0.053941 0.713601 0.035310 O\n0.553941 0.286399 0.464690 O\n0.561704 0.342912 0.910532 O\n0.061704 0.657088 0.589468 O\n0.438296 0.657088 0.089468 O\n0.938296 0.342912 0.410532 O\n0.287175 0.097510 0.285247 O\n0.787175 0.902490 0.214753 O\n0.712825 0.902490 0.714753 O\n0.212825 0.097510 0.785247 O\n",
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"volume": 339.76645796866444,
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"formula_full": "Co2 Se4 O16",
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{
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"structure_string": "Co2 Se4\n1.0\n3.642936 0.000000 0.000000\n0.000000 4.895853 0.000000\n0.000000 0.000000 5.821293\nCo Se\n2 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.218103 0.369086 Se\n0.000000 0.781897 0.630914 Se\n0.500000 0.718103 0.130914 Se\n0.500000 0.281897 0.869086 Se\n",
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{
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"structure_string": "Co2 Se2 O8\n1.0\n4.974526 -0.023426 0.002626\n-1.897687 4.599527 -0.003849\n-0.003966 0.003856 6.686472\nCo Se O\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.651520 0.348532 0.250063 Se\n0.348480 0.651467 0.749937 Se\n0.758751 0.241310 0.460392 O\n0.241248 0.758690 0.539608 O\n0.758642 0.241512 0.039670 O\n0.241357 0.758488 0.960330 O\n0.220169 0.280302 0.749793 O\n0.779832 0.719697 0.250207 O\n0.719968 0.780326 0.749844 O\n0.280033 0.219674 0.250156 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Co-O-Se",
"density": 4.39114763374195,
"density_atomic": 0.0785893457623171,
"volume": 152.6924532021476,
"volume_molar": 7.662795384775379,
"formula_full": "Co2 Se2 O8",
"formula_reduced": "CoSeO4",
"formula_anonymous": "ABC4",
"energy": -75.56502409000001,
"energy_per_atom": -6.297085340833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.79302409,
"band_gap": 1.3657,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.1e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.962000Z",
"spacegroup": 63
},
{
"id": "mp-1213781",
"created_at": "2022-09-04T14:44:14.647875Z",
"structure_string": "Co2 Se2 O10\n1.0\n4.233679 3.417233 0.000000\n-4.233679 3.417233 0.000000\n0.000000 2.886002 6.400820\nCo Se O\n2 2 10\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.328109 0.671891 0.750000 Se\n0.671891 0.328109 0.250000 Se\n0.254099 0.366475 0.923489 O\n0.745901 0.633525 0.076511 O\n0.633525 0.745901 0.576511 O\n0.366475 0.254099 0.423489 O\n0.948199 0.051801 0.750000 O\n0.051801 0.948199 0.250000 O\n0.324610 0.885388 0.886530 O\n0.675390 0.114612 0.113470 O\n0.114612 0.675390 0.613470 O\n0.885388 0.324610 0.386530 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Co-O-Se",
"density": 3.907137115778453,
"density_atomic": 0.0755909681093206,
"volume": 185.20731180149755,
"volume_molar": 7.9667464389273395,
"formula_full": "Co2 Se2 O10",
"formula_reduced": "CoSeO5",
"formula_anonymous": "ABC5",
"energy": -83.19006878,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -73.04406878,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.5545929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.297000Z",
"spacegroup": 15
},
{
"id": "mp-1213819",
"created_at": "2022-09-04T14:45:23.987237Z",
"structure_string": "Co2 Se2 Cl2 O12\n1.0\n6.765291 0.000000 0.000000\n2.364301 6.659755 0.000000\n2.922562 2.458064 6.447625\nCo Se Cl O\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.787237 0.796763 0.987116 Se\n0.212763 0.203237 0.012884 Se\n0.870911 0.356290 0.383500 Cl\n0.129089 0.643710 0.616500 Cl\n0.759682 0.953572 0.507224 O\n0.240318 0.046428 0.492776 O\n0.574446 0.777972 0.915869 O\n0.425554 0.222028 0.084131 O\n0.880637 0.012286 0.773457 O\n0.119363 0.987714 0.226543 O\n0.511771 0.558842 0.741737 O\n0.488229 0.441158 0.258263 O\n0.672474 0.902927 0.172173 O\n0.327526 0.097073 0.827827 O\n0.775598 0.388245 0.898795 O\n0.224402 0.611755 0.101205 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Co-O-Se",
"density": 3.079212266097613,
"density_atomic": 0.06196236704591771,
"volume": 290.49890858205845,
"volume_molar": 9.71902954504182,
"formula_full": "Co2 Se2 Cl2 O12",
"formula_reduced": "CoSeClO6",
"formula_anonymous": "ABCD6",
"energy": -89.43591922,
"energy_per_atom": -4.968662178888889,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -77.91591922,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 9.9999999,
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"updated_at": "2021-11-28T01:37:06.896000Z",
"spacegroup": 2
}
]
}