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{
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{
"id": "mp-25382",
"created_at": "2022-09-04T14:47:30.523744Z",
"structure_string": "Fe2 P2 O8 F2\n1.0\n5.359296 0.000000 0.000000\n-0.577386 5.332413 0.000000\n-2.521636 -2.507258 6.522361\nFe P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.889769 0.568969 0.238108 P\n0.110231 0.431031 0.761892 P\n0.189542 0.734310 0.889976 O\n0.152322 0.264637 0.901906 O\n0.812171 0.343168 0.604464 O\n0.307274 0.367901 0.652967 O\n0.847678 0.735363 0.098094 O\n0.187829 0.656832 0.395536 O\n0.692726 0.632099 0.347033 O\n0.810458 0.265690 0.110024 O\n0.680869 0.841263 0.735896 F\n0.319131 0.158737 0.264104 F\n",
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"spacegroup": 2
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{
"id": "mp-1282858",
"created_at": "2022-09-04T14:47:30.580982Z",
"structure_string": "Li6 Co6 Sb2 O16\n1.0\n0.008931 3.249706 -5.171649\n3.586085 4.234685 2.505328\n6.900250 -4.184216 -2.497248\nLi Co Sb O\n6 6 2 16\ndirect\n0.250000 0.750000 0.750001 Li\n0.750000 0.249999 0.250000 Li\n0.999086 0.501326 0.996464 Li\n0.500912 0.998674 0.503537 Li\n0.249999 0.250000 0.250001 Li\n0.750000 0.750001 0.749999 Li\n0.007586 0.505919 0.507136 Co\n0.492417 0.994084 0.992865 Co\n0.249997 0.249998 0.749999 Co\n0.750003 0.749995 0.250000 Co\n0.750000 0.250003 0.750002 Co\n0.249998 0.750001 0.250001 Co\n0.997537 0.000628 0.999234 Sb\n0.502462 0.499372 0.500765 Sb\n0.502961 0.007285 0.770755 O\n0.983685 0.521867 0.271037 O\n0.997042 0.492714 0.729243 O\n0.516319 0.978135 0.228962 O\n0.266653 0.275253 0.498817 O\n0.767346 0.769413 0.004267 O\n0.233329 0.224750 0.001184 O\n0.732660 0.730586 0.495731 O\n0.984516 0.024796 0.761519 O\n0.509658 0.506719 0.265503 O\n0.515485 0.475203 0.738475 O\n0.990349 0.993279 0.234498 O\n0.236068 0.770828 0.997376 O\n0.741185 0.264423 0.519847 O\n0.263935 0.729176 0.502621 O\n0.758816 0.235579 0.980166 O\n",
"nsites": 30,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-O-Sb",
"density": 4.7317985252330566,
"density_atomic": 0.09554192585834811,
"volume": 313.9982759451432,
"volume_molar": 6.303139387129914,
"formula_full": "Li6 Co6 Sb2 O16",
"formula_reduced": "Li3Co3SbO8",
"formula_anonymous": "AB3C3D8",
"energy": -193.29887817,
"energy_per_atom": -6.4432959389999995,
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"updated_at": "2021-11-28T01:38:15.976000Z",
"spacegroup": 2
},
{
"id": "mp-1214768",
"created_at": "2022-09-04T14:47:30.323274Z",
"structure_string": "Co4 N28 Cl4 O20\n1.0\n6.710162 0.000000 0.000000\n0.000000 10.673095 0.000000\n0.000000 0.000000 15.765955\nCo N Cl O\n4 28 4 20\ndirect\n0.250000 0.201671 0.177565 Co\n0.750000 0.798329 0.822435 Co\n0.750000 0.701671 0.322435 Co\n0.250000 0.298329 0.677565 Co\n0.250000 0.047775 0.203674 N\n0.750000 0.952225 0.796326 N\n0.750000 0.547775 0.296326 N\n0.250000 0.452225 0.703674 N\n0.250000 0.569588 0.147425 N\n0.750000 0.430412 0.852575 N\n0.750000 0.069588 0.352575 N\n0.250000 0.930412 0.647425 N\n0.250000 0.508053 0.412058 N\n0.750000 0.491947 0.587942 N\n0.750000 0.008053 0.087942 N\n0.250000 0.991947 0.912058 N\n0.166919 0.317374 0.005443 N\n0.833081 0.682626 0.994557 N\n0.833081 0.817374 0.494557 N\n0.666919 0.682626 0.994557 N\n0.166919 0.182626 0.505443 N\n0.333081 0.317374 0.005443 N\n0.333081 0.182626 0.505443 N\n0.666919 0.817374 0.494557 N\n0.063885 0.274701 0.221972 N\n0.936115 0.725299 0.778028 N\n0.936115 0.774701 0.278028 N\n0.563885 0.725299 0.778028 N\n0.063885 0.225299 0.721972 N\n0.436115 0.274701 0.221972 N\n0.436115 0.225299 0.721972 N\n0.563885 0.774701 0.278028 N\n0.250000 0.979162 0.294347 Cl\n0.750000 0.020838 0.705653 Cl\n0.750000 0.479162 0.205653 Cl\n0.250000 0.520838 0.794347 Cl\n0.250000 0.630469 0.082594 O\n0.750000 0.369531 0.917406 O\n0.750000 0.130469 0.417406 O\n0.250000 0.869531 0.582594 O\n0.088266 0.448751 0.408817 O\n0.911734 0.551249 0.591183 O\n0.911734 0.948751 0.091183 O\n0.588266 0.551249 0.591183 O\n0.088266 0.051249 0.908817 O\n0.411734 0.448751 0.408817 O\n0.411734 0.051249 0.908817 O\n0.588266 0.948751 0.091183 O\n0.250000 0.595283 0.222176 O\n0.750000 0.404717 0.777824 O\n0.750000 0.095283 0.277824 O\n0.250000 0.904717 0.722176 O\n0.250000 0.625250 0.418191 O\n0.750000 0.374750 0.581809 O\n0.750000 0.125250 0.081809 O\n0.250000 0.874750 0.918191 O\n",
"nsites": 56,
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"elements": [
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"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-N-O",
"density": 1.6025829122072541,
"density_atomic": 0.049595738797892974,
"volume": 1129.1292630644127,
"volume_molar": 12.142455997158862,
"formula_full": "Co4 N28 Cl4 O20",
"formula_reduced": "CoN7ClO5",
"formula_anonymous": "ABC5D7",
"energy": -344.75994788,
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"updated_at": "2021-11-28T01:38:08.551000Z",
"spacegroup": 62
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{
"id": "mp-558979",
"created_at": "2022-09-04T14:47:31.120525Z",
"structure_string": "V2 S4 N6 Cl4\n1.0\n5.796018 0.000000 0.000000\n-2.314356 7.301719 0.000000\n-1.152462 -0.385313 8.035648\nV S N Cl\n2 4 6 4\ndirect\n0.248786 0.005394 0.136684 V\n0.751214 0.994606 0.863316 V\n0.220655 0.299994 0.801082 S\n0.227570 0.731509 0.418433 S\n0.779345 0.700006 0.198918 S\n0.772430 0.268491 0.581567 S\n0.941661 0.642221 0.350107 N\n0.655126 0.103813 0.692127 N\n0.344874 0.896187 0.307873 N\n0.927238 0.872119 0.106501 N\n0.058339 0.357779 0.649893 N\n0.072762 0.127881 0.893499 N\n0.739872 0.731416 0.732419 Cl\n0.657781 0.193209 0.061701 Cl\n0.260128 0.268584 0.267581 Cl\n0.342219 0.806791 0.938299 Cl\n",
"nsites": 16,
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"elements": [
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"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S-V",
"density": 2.2265560036272074,
"density_atomic": 0.04704833267893996,
"volume": 340.0758132957602,
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"formula_full": "V2 S4 N6 Cl4",
"formula_reduced": "VS2N3Cl2",
"formula_anonymous": "AB2C2D3",
"energy": -100.74864549,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:12.950000Z",
"spacegroup": 2
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{
"id": "mp-1233556",
"created_at": "2022-09-04T14:47:31.188903Z",
"structure_string": "Mg1 In4 Ge4 O14\n1.0\n-5.127580 -5.129146 -0.006532\n-5.127580 -0.006532 -5.129146\n0.000000 -5.135678 -5.135678\nMg In Ge O\n1 4 4 14\ndirect\n0.123677 0.123677 0.126323 Mg\n0.500482 0.500482 0.999261 In\n0.500893 0.999211 0.499948 In\n0.999211 0.500893 0.499948 In\n0.500482 0.500482 0.499774 In\n0.988113 0.988113 0.535940 Ge\n0.988690 0.534319 0.988496 Ge\n0.534319 0.988690 0.988496 Ge\n0.988113 0.988113 0.987833 Ge\n0.375390 0.375390 0.374610 O\n0.624457 0.624457 0.625543 O\n0.322772 0.926243 0.927919 O\n0.926243 0.322772 0.323066 O\n0.926243 0.322772 0.927919 O\n0.322772 0.926243 0.323066 O\n0.925937 0.925937 0.324063 O\n0.322030 0.322030 0.927970 O\n0.676656 0.073510 0.072281 O\n0.073510 0.676656 0.677553 O\n0.073510 0.676656 0.072281 O\n0.676656 0.073510 0.677553 O\n0.073057 0.073057 0.676943 O\n0.677157 0.677157 0.072843 O\n",
"nsites": 23,
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"elements": [
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"In",
"Ge",
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],
"chemical_system": "Ge-In-Mg-O",
"density": 6.143328494672851,
"density_atomic": 0.08525031200191523,
"volume": 269.79373400396804,
"volume_molar": 7.064068879729973,
"formula_full": "Mg1 In4 Ge4 O14",
"formula_reduced": "MgIn4(Ge2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -142.83733836,
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"updated_at": "2021-11-28T01:38:16.009000Z",
"spacegroup": 216
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{
"id": "mp-6090",
"created_at": "2022-09-04T14:47:30.418395Z",
"structure_string": "Na4 Cu2 C4 O12\n1.0\n8.149978 0.000000 0.000000\n0.000000 5.762996 0.000000\n0.000000 2.716022 5.692276\nNa Cu C O\n4 2 4 12\ndirect\n0.407331 0.636783 0.184803 Na\n0.907331 0.363217 0.315197 Na\n0.592669 0.363217 0.815197 Na\n0.092669 0.636783 0.684803 Na\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.731848 0.805533 0.870056 C\n0.231848 0.194467 0.629944 C\n0.268152 0.194467 0.129944 C\n0.768152 0.805533 0.370056 C\n0.831228 0.621940 0.906049 O\n0.331228 0.378060 0.593951 O\n0.924696 0.785818 0.325106 O\n0.424696 0.214182 0.174894 O\n0.075304 0.214182 0.674894 O\n0.575304 0.785818 0.825106 O\n0.723301 0.017872 0.380992 O\n0.223301 0.982128 0.119008 O\n0.276699 0.982128 0.619008 O\n0.776699 0.017872 0.880992 O\n0.668772 0.621940 0.406049 O\n0.168772 0.378060 0.093951 O\n",
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"density_atomic": 0.08228714165130126,
"volume": 267.3564734235984,
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"formula_full": "Na4 Cu2 C4 O12",
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},
{
"id": "mp-1176015",
"created_at": "2022-09-04T14:47:30.535151Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.074208 0.000000 0.000000\n-1.602306 5.506130 0.000000\n-1.420294 -0.490306 10.184677\nLi Mn Co O\n9 2 5 16\ndirect\n0.499192 0.122666 0.865243 Li\n0.498389 0.875331 0.623640 Li\n0.502461 0.374571 0.621979 Li\n0.510474 0.128850 0.386832 Li\n0.500653 0.621767 0.383820 Li\n0.495761 0.371999 0.128789 Li\n0.497553 0.877060 0.125425 Li\n0.504266 0.629235 0.861829 Li\n0.001252 0.750240 0.746648 Li\n0.998975 0.999599 0.996200 Mn\n0.998850 0.500401 0.996348 Mn\n0.005489 0.501057 0.509412 Co\n0.994044 0.251054 0.251373 Co\n0.006026 0.000047 0.509266 Co\n0.995778 0.753465 0.257048 Co\n0.006148 0.252097 0.750266 Co\n0.772597 0.193745 0.054984 O\n0.789081 0.957820 0.825212 O\n0.791825 0.436951 0.825839 O\n0.756133 0.187805 0.566335 O\n0.768479 0.691451 0.552851 O\n0.762582 0.430686 0.307175 O\n0.766691 0.943460 0.303770 O\n0.772091 0.693872 0.052344 O\n0.229083 0.074007 0.685745 O\n0.236981 0.806694 0.430898 O\n0.221699 0.303074 0.435137 O\n0.210077 0.061632 0.177841 O\n0.205911 0.551401 0.180725 O\n0.235344 0.308448 0.950851 O\n0.231265 0.806758 0.950536 O\n0.234852 0.542758 0.685639 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.219162845174041,
"density_atomic": 0.11245738785010402,
"volume": 284.55222561858926,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.20904099,
"energy_per_atom": -6.5065325309375,
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"updated_at": "2021-11-28T01:38:15.256000Z",
"spacegroup": 1
},
{
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