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{
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{
"id": "mp-1207178",
"created_at": "2022-09-04T14:42:16.122133Z",
"structure_string": "Th2 As1 Se2\n1.0\n3.274044 0.000000 0.000000\n0.000000 3.274044 0.000000\n0.000000 0.000000 15.812156\nTh As Se\n2 1 2\ndirect\n0.500000 0.500000 0.187541 Th\n0.500000 0.500000 0.812459 Th\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.638535 Se\n0.500000 0.500000 0.361465 Se\n",
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{
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"nsites": 16,
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"elements": [
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],
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"volume": 244.3206108774377,
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"formula_full": "Nb5 Si6 Mo5",
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"updated_at": "2021-11-28T01:35:40.887000Z",
"spacegroup": 8
},
{
"id": "mp-838",
"created_at": "2022-09-04T14:42:16.134856Z",
"structure_string": "Cu3 Sn1\n1.0\n0.000000 3.083025 3.083025\n3.083025 0.000000 3.083025\n3.083025 3.083025 0.000000\nCu Sn\n3 1\ndirect\n0.500000 0.500000 0.500000 Cu\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cu-Sn",
"density": 8.764664069004965,
"density_atomic": 0.06824940294542406,
"volume": 58.60857131891129,
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"formula_full": "Cu3 Sn1",
"formula_reduced": "Cu3Sn",
"formula_anonymous": "AB3",
"energy": -16.0593391,
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"updated_at": "2021-11-28T01:35:37.881000Z",
"spacegroup": 225
},
{
"id": "mp-1206309",
"created_at": "2022-09-04T14:42:16.136126Z",
"structure_string": "Er1 Cr2 Si2 C1\n1.0\n3.959901 0.000000 0.000000\n0.000000 3.959901 0.000000\n0.000000 0.000000 5.206754\nEr Cr Si C\n1 2 2 1\ndirect\n0.000000 0.000000 0.500000 Er\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.270378 Si\n0.500000 0.500000 0.729622 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 6,
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"elements": [
"Er",
"Cr",
"Si",
"C"
],
"chemical_system": "C-Cr-Er-Si",
"density": 6.90346799673867,
"density_atomic": 0.0734878487433878,
"volume": 81.64615106575508,
"volume_molar": 8.194743570503352,
"formula_full": "Er1 Cr2 Si2 C1",
"formula_reduced": "ErCr2Si2C",
"formula_anonymous": "ABC2D2",
"energy": -46.53439044,
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"updated_at": "2021-11-28T01:35:40.614000Z",
"spacegroup": 123
},
{
"id": "mp-1221487",
"created_at": "2022-09-04T14:42:16.138233Z",
"structure_string": "Mo3 Cl18\n1.0\n5.589781 -9.681785 0.000000\n5.589781 9.681785 0.000000\n0.000000 0.000000 5.893963\nMo Cl\n3 18\ndirect\n0.000000 0.000000 0.000000 Mo\n0.333333 0.666667 0.504313 Mo\n0.666667 0.333333 0.495687 Mo\n0.097585 0.902415 0.773063 Cl\n0.804829 0.902415 0.773063 Cl\n0.097585 0.195171 0.773063 Cl\n0.902415 0.097585 0.226937 Cl\n0.195171 0.097585 0.226937 Cl\n0.902415 0.804829 0.226937 Cl\n0.235771 0.764229 0.277420 Cl\n0.528459 0.764229 0.277420 Cl\n0.235771 0.471541 0.277420 Cl\n0.764229 0.235771 0.722580 Cl\n0.471541 0.235771 0.722580 Cl\n0.764229 0.528459 0.722580 Cl\n0.431000 0.569000 0.730962 Cl\n0.138000 0.569000 0.730962 Cl\n0.431000 0.862000 0.730962 Cl\n0.569000 0.431000 0.269038 Cl\n0.862000 0.431000 0.269038 Cl\n0.569000 0.138000 0.269038 Cl\n",
"nsites": 21,
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"elements": [
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"density": 2.4102398451695515,
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"volume": 637.951448996854,
"volume_molar": 18.29444487573817,
"formula_full": "Mo3 Cl18",
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"formula_anonymous": "AB6",
"energy": -92.14857547,
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"updated_at": "2021-11-28T01:35:38.441000Z",
"spacegroup": 164
},
{
"id": "mp-569508",
"created_at": "2022-09-04T14:42:16.141603Z",
"structure_string": "Pr6 Cd4 Pd13\n1.0\n-4.960990 4.960990 4.960990\n4.960990 -4.960990 4.960990\n4.960990 4.960990 -4.960990\nPr Cd Pd\n6 4 13\ndirect\n0.000000 0.302169 0.302169 Pr\n0.000000 0.697831 0.697831 Pr\n0.302169 0.000000 0.302169 Pr\n0.697831 0.697831 0.000000 Pr\n0.697831 0.000000 0.697831 Pr\n0.302169 0.302169 0.000000 Pr\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.340799 0.659201 0.000000 Pd\n0.000000 0.340799 0.659201 Pd\n0.659201 0.000000 0.340799 Pd\n0.318401 0.659201 0.659201 Pd\n0.659201 0.318401 0.659201 Pd\n0.681599 0.340799 0.340799 Pd\n0.340799 0.681599 0.340799 Pd\n0.340799 0.340799 0.681599 Pd\n0.000000 0.659201 0.340799 Pd\n0.659201 0.659201 0.318401 Pd\n0.340799 0.000000 0.659201 Pd\n0.000000 0.000000 0.000000 Pd\n0.659201 0.340799 0.000000 Pd\n",
"nsites": 23,
"nelements": 3,
"elements": [
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"Cd",
"Pd"
],
"chemical_system": "Cd-Pd-Pr",
"density": 9.107177324643834,
"density_atomic": 0.04709369749906419,
"volume": 488.38806934743315,
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"formula_full": "Pr6 Cd4 Pd13",
"formula_reduced": "Pr6Cd4Pd13",
"formula_anonymous": "A4B6C13",
"energy": -116.5606662,
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"updated_at": "2021-11-28T01:35:44.460000Z",
"spacegroup": 229
},
{
"id": "mp-1023507",
"created_at": "2022-09-04T14:42:16.143231Z",
"structure_string": "Mg15 Mn1\n1.0\n3.168678 -5.488311 0.000000\n3.168678 5.488311 0.000000\n0.000000 0.000000 10.160987\nMg Mn\n15 1\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000240 0.500120 0.000000 Mg\n0.000235 0.500118 0.500000 Mg\n0.499880 0.500120 0.000000 Mg\n0.499882 0.500118 0.500000 Mg\n0.499880 0.999760 0.000000 Mg\n0.499882 0.999765 0.500000 Mg\n0.164067 0.328133 0.754040 Mg\n0.164067 0.328133 0.245960 Mg\n0.164067 0.835933 0.754040 Mg\n0.164067 0.835933 0.245960 Mg\n0.671867 0.835933 0.754040 Mg\n0.671867 0.835933 0.245960 Mg\n0.666667 0.333333 0.749130 Mg\n0.666667 0.333333 0.250870 Mg\n0.000000 0.000000 0.000000 Mn\n",
"nsites": 16,
"nelements": 2,
"elements": [
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"Mn"
],
"chemical_system": "Mg-Mn",
"density": 1.9711145077500316,
"density_atomic": 0.04527279107175677,
"volume": 353.4131565831719,
"volume_molar": 13.301898596123635,
"formula_full": "Mg15 Mn1",
"formula_reduced": "Mg15Mn",
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"energy": -32.29525963,
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"updated_at": "2021-11-28T01:35:40.374000Z",
"spacegroup": 187
},
{
"id": "mp-766502",
"created_at": "2022-09-04T14:42:16.151068Z",
"structure_string": "Li6 Mn8 P12 O48\n1.0\n8.322019 0.000000 0.000000\n0.093145 8.649549 0.000000\n0.118401 0.040294 11.788150\nLi Mn P O\n6 8 12 48\ndirect\n0.813084 0.787478 0.178565 Li\n0.677896 0.284937 0.322223 Li\n0.571152 0.598703 0.803864 Li\n0.180966 0.209476 0.823439 Li\n0.077227 0.499302 0.660017 Li\n0.080739 0.908804 0.307927 Li\n0.746525 0.028514 0.886852 Mn\n0.746638 0.527922 0.605457 Mn\n0.743469 0.967982 0.388414 Mn\n0.750276 0.465271 0.113221 Mn\n0.247736 0.533248 0.888113 Mn\n0.251698 0.029407 0.614252 Mn\n0.247245 0.471022 0.387597 Mn\n0.255554 0.972717 0.106920 Mn\n0.967250 0.252578 0.492591 P\n0.881268 0.377686 0.851040 P\n0.887354 0.111401 0.140395 P\n0.607657 0.885567 0.649154 P\n0.610677 0.610529 0.352541 P\n0.539423 0.752745 0.009508 P\n0.465270 0.248971 0.993227 P\n0.388115 0.385426 0.642726 P\n0.386138 0.119584 0.353024 P\n0.112380 0.884191 0.855244 P\n0.109635 0.615630 0.150011 P\n0.040778 0.752796 0.508792 P\n0.935939 0.889357 0.894894 O\n0.945392 0.873257 0.440600 O\n0.942180 0.669067 0.603421 O\n0.930379 0.579996 0.181144 O\n0.911403 0.367993 0.587353 O\n0.860770 0.426029 0.975877 O\n0.876572 0.199198 0.840487 O\n0.869761 0.996808 0.243425 O\n0.830050 0.273149 0.182778 O\n0.819367 0.186745 0.435923 O\n0.761545 0.471918 0.776391 O\n0.725525 0.974549 0.724651 O\n0.729674 0.553650 0.447056 O\n0.771698 0.052026 0.049348 O\n0.686563 0.676079 0.069954 O\n0.665160 0.767426 0.309812 O\n0.620559 0.704861 0.664508 O\n0.638139 0.919728 0.523938 O\n0.605994 0.860594 0.916184 O\n0.634065 0.487815 0.256371 O\n0.562909 0.170797 0.896139 O\n0.562580 0.384138 0.598822 O\n0.562542 0.083410 0.319170 O\n0.558277 0.373949 0.057372 O\n0.454417 0.629890 0.941960 O\n0.433329 0.930550 0.682585 O\n0.435707 0.608187 0.394426 O\n0.437024 0.830474 0.104172 O\n0.372678 0.495048 0.745773 O\n0.403672 0.137409 0.086415 O\n0.359226 0.074031 0.477549 O\n0.379717 0.298612 0.341092 O\n0.329758 0.223745 0.683456 O\n0.315554 0.323757 0.936457 O\n0.230108 0.944984 0.947546 O\n0.264691 0.445655 0.553596 O\n0.268907 0.027737 0.277300 O\n0.225327 0.522690 0.226025 O\n0.187008 0.827882 0.565355 O\n0.161226 0.720915 0.817201 O\n0.134811 0.003333 0.756606 O\n0.118653 0.796834 0.165926 O\n0.141108 0.578398 0.026478 O\n0.105870 0.643926 0.415088 O\n0.054993 0.412532 0.811347 O\n0.066043 0.331826 0.396237 O\n0.060080 0.126493 0.557910 O\n0.064771 0.112225 0.103403 O\n",
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"elements": [
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],
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"volume": 848.5312079325205,
"volume_molar": 6.905370774895225,
"formula_full": "Li6 Mn8 P12 O48",
"formula_reduced": "Li3Mn4(PO4)6",
"formula_anonymous": "A3B4C6D24",
"energy": -565.9000024400001,
"energy_per_atom": -7.647297330270272,
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"updated_at": "2021-11-28T01:35:40.824000Z",
"spacegroup": 1
},
{
"id": "mp-25317",
"created_at": "2022-09-04T14:42:16.191307Z",
"structure_string": "Li3 Cu2 O4\n1.0\n4.731106 2.340147 0.000000\n-4.731106 2.340147 0.000000\n0.000000 1.304411 4.518217\nLi Cu O\n3 2 4\ndirect\n0.462950 0.537050 0.500000 Li\n0.965506 0.034494 0.000000 Li\n0.041394 0.958606 0.500000 Li\n0.744840 0.255160 0.500000 Cu\n0.251354 0.748646 0.000000 Cu\n0.644847 0.879572 0.734737 O\n0.350637 0.124957 0.730874 O\n0.875043 0.649363 0.269126 O\n0.120428 0.355153 0.265263 O\n",
"nsites": 9,
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"elements": [
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],
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"volume": 100.0467300435354,
"volume_molar": 6.6943943433321245,
"formula_full": "Li3 Cu2 O4",
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"energy": -47.80231364,
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{
"id": "mp-780494",
"created_at": "2022-09-04T14:42:16.152381Z",
"structure_string": "Li10 Mn3 Cr3 Co2 O16\n1.0\n5.936340 0.000000 0.000000\n-2.913193 5.267556 0.000000\n-0.130862 -0.291053 9.866777\nLi Mn Cr Co O\n10 3 3 2 16\ndirect\n0.016847 0.993321 0.482560 Li\n0.202608 0.397759 0.062834 Li\n0.688916 0.341736 0.782184 Li\n0.817026 0.186748 0.563538 Li\n0.402184 0.184882 0.565761 Li\n0.356242 0.676154 0.282961 Li\n0.016625 0.013665 0.982705 Li\n0.210814 0.809142 0.055625 Li\n0.800061 0.597715 0.554268 Li\n0.616956 0.789848 0.058284 Li\n0.848341 0.171535 0.285549 Mn\n0.678755 0.833472 0.783869 Mn\n0.846667 0.662223 0.284908 Mn\n0.185424 0.340319 0.786395 Cr\n0.352084 0.168038 0.285494 Cr\n0.183653 0.834327 0.785262 Cr\n0.342281 0.655321 0.529168 Co\n0.678846 0.330422 0.028467 Co\n0.340855 0.165294 0.903770 O\n0.166482 0.314914 0.402076 O\n0.029758 0.509538 0.666478 O\n0.529362 0.016850 0.169218 O\n0.853426 0.167586 0.895383 O\n0.329748 0.660472 0.907488 O\n0.506475 0.505562 0.672824 O\n0.180080 0.839205 0.393801 O\n0.521030 0.489781 0.172428 O\n0.673194 0.301659 0.408073 O\n0.505552 0.974169 0.670645 O\n0.997987 0.515392 0.161253 O\n0.853902 0.693202 0.897894 O\n0.686322 0.799379 0.411215 O\n0.041441 0.016298 0.668855 O\n0.021817 0.031305 0.169645 O\n",
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"volume": 308.53415018943485,
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"formula_full": "Li10 Mn3 Cr3 Co2 O16",
"formula_reduced": "Li10Mn3Cr3(CoO8)2",
"formula_anonymous": "A2B3C3D10E16",
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},
{
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"created_at": "2022-09-04T14:42:16.210585Z",
"structure_string": "Ba4 Be2 S2 O8 F8\n1.0\n7.807823 0.000000 0.000000\n0.000000 6.346758 0.000000\n0.000000 0.553700 7.375491\nBa Be S O F\n4 2 2 8 8\ndirect\n0.052544 0.922307 0.397739 Ba\n0.552544 0.077693 0.602261 Ba\n0.754645 0.478736 0.097214 Ba\n0.254645 0.521264 0.902786 Ba\n0.350774 0.528745 0.401245 Be\n0.850774 0.471255 0.598755 Be\n0.492541 0.981986 0.079344 S\n0.992541 0.018014 0.920656 S\n0.007048 0.197204 0.046147 O\n0.517949 0.189633 0.968712 O\n0.187560 0.068812 0.834218 O\n0.237489 0.922995 0.698952 O\n0.737489 0.077005 0.301048 O\n0.687560 0.931188 0.165782 O\n0.507048 0.802796 0.953853 O\n0.017949 0.810367 0.031288 O\n0.401360 0.757079 0.441102 F\n0.991456 0.591929 0.695861 F\n0.817568 0.609077 0.417939 F\n0.689411 0.456075 0.724920 F\n0.189411 0.543925 0.275080 F\n0.317568 0.390923 0.582061 F\n0.901360 0.242921 0.558898 F\n0.491456 0.408071 0.304139 F\n",
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"elements": [
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],
"chemical_system": "Ba-Be-F-O-S",
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"formula_full": "Ba4 Be2 S2 O8 F8",
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{
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"structure_string": "Y8 Pt4\n1.0\n4.788387 0.000000 0.000000\n0.000000 7.197318 0.000000\n0.000000 0.000000 8.814860\nY Pt\n8 4\ndirect\n0.250000 0.855094 0.919714 Y\n0.250000 0.355094 0.580286 Y\n0.750000 0.144906 0.080286 Y\n0.750000 0.644906 0.419714 Y\n0.250000 0.988266 0.331533 Y\n0.250000 0.488266 0.168467 Y\n0.750000 0.011734 0.668467 Y\n0.750000 0.511734 0.831533 Y\n0.250000 0.258392 0.905985 Pt\n0.250000 0.758392 0.594015 Pt\n0.750000 0.741608 0.094015 Pt\n0.750000 0.241608 0.405985 Pt\n",
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"elements": [
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],
"chemical_system": "Pt-Y",
"density": 8.153068860981204,
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"volume": 303.79131498841934,
"volume_molar": 15.245617171047993,
"formula_full": "Y8 Pt4",
"formula_reduced": "Y2Pt",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:35:40.418000Z",
"spacegroup": 62
}
]
}