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{
"id": "mp-1236065",
"created_at": "2022-09-04T14:46:52.695175Z",
"structure_string": "Li1 Cd4 Tc4 O12\n1.0\n5.597283 0.048737 -0.001174\n0.049621 5.534816 0.010841\n-0.001962 0.015848 7.956142\nLi Cd Tc O\n1 4 4 12\ndirect\n0.786502 0.665393 0.249084 Li\n0.447572 0.415681 0.247293 Cd\n0.995714 0.070692 0.247367 Cd\n0.500949 0.452914 0.752266 Cd\n0.016077 0.969985 0.753767 Cd\n0.008775 0.508119 0.987516 Tc\n0.505767 0.992861 0.505545 Tc\n0.010358 0.507262 0.513819 Tc\n0.505623 0.993740 0.996653 Tc\n0.815941 0.813120 0.044263 O\n0.707159 0.307662 0.450748 O\n0.210779 0.203293 0.555491 O\n0.306545 0.702454 0.937182 O\n0.207216 0.201920 0.948680 O\n0.308248 0.702468 0.555820 O\n0.817971 0.815973 0.452607 O\n0.709909 0.305460 0.050893 O\n0.404233 0.979545 0.251302 O\n0.077389 0.487087 0.251468 O\n0.614813 0.029237 0.749071 O\n0.899603 0.529900 0.749167 O\n",
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{
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"structure_string": "Fe10 O14 F6\n1.0\n3.352605 3.262512 0.000000\n-3.352605 3.262512 0.000000\n0.000000 0.029157 15.209924\nFe O F\n10 14 6\ndirect\n0.003978 0.006129 0.200874 Fe\n0.982436 0.968690 0.405975 Fe\n0.031310 0.017564 0.594025 Fe\n0.993871 0.996022 0.799126 Fe\n0.989812 0.010188 0.000000 Fe\n0.479699 0.540531 0.293465 Fe\n0.459469 0.520301 0.706535 Fe\n0.505893 0.494107 0.500000 Fe\n0.523053 0.475004 0.901249 Fe\n0.524996 0.476947 0.098751 Fe\n0.803856 0.196144 0.500000 O\n0.815772 0.178612 0.897518 O\n0.821388 0.184228 0.102482 O\n0.307319 0.308352 0.197995 O\n0.317645 0.323550 0.600060 O\n0.301330 0.297928 0.803906 O\n0.319512 0.295610 0.999924 O\n0.702072 0.698670 0.196094 O\n0.676450 0.682355 0.399940 O\n0.691648 0.692681 0.802005 O\n0.704390 0.680488 0.000076 O\n0.173746 0.818162 0.298952 O\n0.181838 0.826254 0.701048 O\n0.202577 0.797423 0.500000 O\n0.786301 0.198100 0.303357 F\n0.801900 0.213699 0.696643 F\n0.288467 0.300328 0.396291 F\n0.699672 0.711533 0.603709 F\n0.208082 0.798485 0.098353 F\n0.201515 0.791918 0.901647 F\n",
"nsites": 30,
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"elements": [
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"chemical_system": "F-Fe-O",
"density": 4.473782971765698,
"density_atomic": 0.09016328137972415,
"volume": 332.7296826482446,
"volume_molar": 6.679149946459528,
"formula_full": "Fe10 O14 F6",
"formula_reduced": "Fe5O7F3",
"formula_anonymous": "A3B5C7",
"energy": -217.29754663,
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"updated_at": "2021-11-28T01:37:42.067000Z",
"spacegroup": 5
},
{
"id": "mp-1226808",
"created_at": "2022-09-04T14:47:18.893053Z",
"structure_string": "Ce2 Co1 Si3\n1.0\n2.027023 -3.510906 0.000000\n2.027023 3.510906 0.000000\n0.000000 0.000000 8.119657\nCe Co Si\n2 1 3\ndirect\n0.666667 0.333333 0.237651 Ce\n0.666667 0.333333 0.762349 Ce\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Si\n0.333333 0.666667 0.000000 Si\n0.333333 0.666667 0.500000 Si\n",
"nsites": 6,
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"elements": [
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"Co",
"Si"
],
"chemical_system": "Ce-Co-Si",
"density": 6.083824059389583,
"density_atomic": 0.05191653421166317,
"volume": 115.5701182890611,
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"formula_full": "Ce2 Co1 Si3",
"formula_reduced": "Ce2CoSi3",
"formula_anonymous": "AB2C3",
"energy": -39.0463604,
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"updated_at": "2021-11-28T01:38:03.753000Z",
"spacegroup": 187
},
{
"id": "mp-1113807",
"created_at": "2022-09-04T14:46:52.705234Z",
"structure_string": "Rb2 In1 Cu1 F6\n1.0\n0.000000 4.378657 4.378657\n4.378657 0.000000 4.378657\n4.378657 4.378657 0.000000\nRb In Cu F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Cu\n0.755875 0.244125 0.244125 F\n0.244125 0.244125 0.755875 F\n0.244125 0.755875 0.755875 F\n0.244125 0.755875 0.244125 F\n0.755875 0.244125 0.755875 F\n0.755875 0.755875 0.244125 F\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cu-F-In-Rb",
"density": 4.581938620967626,
"density_atomic": 0.0595589764405676,
"volume": 167.90080349985107,
"volume_molar": 10.11122272393204,
"formula_full": "Rb2 In1 Cu1 F6",
"formula_reduced": "Rb2InCuF6",
"formula_anonymous": "ABC2D6",
"energy": -46.1964732,
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"updated_at": "2021-11-28T01:37:42.403000Z",
"spacegroup": 225
},
{
"id": "mp-1224863",
"created_at": "2022-09-04T14:46:52.706883Z",
"structure_string": "Ga1 Co4 Ge3\n1.0\n3.299506 -3.260217 0.000000\n3.299506 3.260217 0.000000\n0.078111 0.000000 4.637850\nGa Co Ge\n1 4 3\ndirect\n0.341184 0.341184 0.341184 Ga\n0.641466 0.641466 0.641466 Co\n0.132099 0.363685 0.861081 Co\n0.363685 0.861081 0.132099 Co\n0.861081 0.132099 0.363685 Co\n0.839769 0.656551 0.164165 Ge\n0.656551 0.164165 0.839769 Ge\n0.164165 0.839769 0.656551 Ge\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Co",
"Ge"
],
"chemical_system": "Co-Ga-Ge",
"density": 8.710048925492638,
"density_atomic": 0.0801766419897078,
"volume": 99.77968397612553,
"volume_molar": 7.511091273656805,
"formula_full": "Ga1 Co4 Ge3",
"formula_reduced": "GaCo4Ge3",
"formula_anonymous": "AB3C4",
"energy": -47.17288486,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:41.796000Z",
"spacegroup": 146
},
{
"id": "mp-1222439",
"created_at": "2022-09-04T14:46:53.904566Z",
"structure_string": "Lu1 Fe10 Si2\n1.0\n0.000000 5.776328 5.850374\n2.385223 0.000000 5.850374\n2.385223 5.776328 0.000000\nLu Fe Si\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.003115 0.641638 0.358362 Fe\n0.996885 0.358362 0.641638 Fe\n0.641638 0.003115 0.996885 Fe\n0.358362 0.996885 0.003115 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.498944 0.719332 0.280668 Fe\n0.501056 0.280668 0.719332 Fe\n0.719332 0.498944 0.501056 Fe\n0.280668 0.501056 0.498944 Fe\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n",
"nsites": 13,
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"elements": [
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"Fe",
"Si"
],
"chemical_system": "Fe-Lu-Si",
"density": 8.133082475016812,
"density_atomic": 0.08063969784547927,
"volume": 161.21092151052488,
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"formula_full": "Lu1 Fe10 Si2",
"formula_reduced": "Lu(Fe5Si)2",
"formula_anonymous": "AB2C10",
"energy": -102.43609953,
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"updated_at": "2021-11-28T01:37:35.741000Z",
"spacegroup": 69
},
{
"id": "mp-1192175",
"created_at": "2022-09-04T14:46:53.801979Z",
"structure_string": "Rh8 Se16\n1.0\n3.789183 0.000000 0.000000\n0.000000 6.028960 0.000000\n0.000000 0.000000 21.222951\nRh Se\n8 16\ndirect\n0.250000 0.072342 0.575892 Rh\n0.250000 0.427658 0.075892 Rh\n0.750000 0.927658 0.424108 Rh\n0.750000 0.572342 0.924108 Rh\n0.250000 0.056183 0.805285 Rh\n0.250000 0.443817 0.305285 Rh\n0.750000 0.943817 0.194715 Rh\n0.750000 0.556183 0.694715 Rh\n0.250000 0.428318 0.860345 Se\n0.250000 0.071682 0.360345 Se\n0.750000 0.571682 0.139655 Se\n0.750000 0.928318 0.639655 Se\n0.750000 0.178578 0.737012 Se\n0.750000 0.321422 0.237012 Se\n0.250000 0.821422 0.262988 Se\n0.250000 0.678578 0.762988 Se\n0.750000 0.952501 0.878615 Se\n0.750000 0.547499 0.378615 Se\n0.250000 0.047499 0.121385 Se\n0.250000 0.452501 0.621385 Se\n0.750000 0.223623 0.508313 Se\n0.750000 0.276377 0.008313 Se\n0.250000 0.776377 0.491687 Se\n0.250000 0.723623 0.991687 Se\n",
"nsites": 24,
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"elements": [
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"density": 7.146532597634877,
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"volume": 484.8347658374243,
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"formula_full": "Rh8 Se16",
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},
{
"id": "mp-1224940",
"created_at": "2022-09-04T14:46:52.163267Z",
"structure_string": "Ga3 Ni12 Sn1\n1.0\n3.624151 0.000000 0.000000\n0.000000 3.624151 0.000000\n0.000000 0.000000 14.375644\nGa Ni Sn\n3 12 1\ndirect\n0.000000 0.000000 0.254344 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.745656 Ga\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.253839 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.746161 Ni\n0.500000 0.000000 0.132729 Ni\n0.500000 0.000000 0.376492 Ni\n0.500000 0.000000 0.623508 Ni\n0.500000 0.000000 0.867271 Ni\n0.000000 0.500000 0.132729 Ni\n0.000000 0.500000 0.376492 Ni\n0.000000 0.500000 0.623508 Ni\n0.000000 0.500000 0.867271 Ni\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 16,
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"volume": 188.81647161674755,
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"formula_full": "Ga3 Ni12 Sn1",
"formula_reduced": "Ga3Ni12Sn",
"formula_anonymous": "AB3C12",
"energy": -86.57665872,
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{
"id": "mp-758698",
"created_at": "2022-09-04T14:46:54.328133Z",
"structure_string": "Li13 Mn8 O24\n1.0\n-4.976420 0.000000 0.000000\n-0.052364 -8.656924 0.000000\n1.719987 2.970878 9.590836\nLi Mn O\n13 8 24\ndirect\n0.238899 0.924222 0.248644 Li\n0.228412 0.922314 0.753490 Li\n0.000000 0.000000 0.500000 Li\n0.771588 0.077686 0.246510 Li\n0.747183 0.745676 0.246702 Li\n0.725257 0.423898 0.250356 Li\n0.761101 0.075778 0.751356 Li\n0.752737 0.751390 0.749007 Li\n0.730877 0.421493 0.748072 Li\n0.269123 0.578507 0.251928 Li\n0.247263 0.248610 0.250993 Li\n0.274743 0.576102 0.749644 Li\n0.252817 0.254324 0.753298 Li\n0.001261 0.665727 0.999687 Mn\n0.998739 0.334273 0.000313 Mn\n0.003112 0.663649 0.499913 Mn\n0.996888 0.336351 0.500087 Mn\n0.500199 0.166485 0.000221 Mn\n0.499801 0.833515 0.999779 Mn\n0.500120 0.168630 0.499976 Mn\n0.499880 0.831370 0.500024 Mn\n0.139948 0.140853 0.385160 O\n0.142549 0.781605 0.388040 O\n0.090179 0.460583 0.385351 O\n0.911817 0.539489 0.114466 O\n0.146391 0.146831 0.883399 O\n0.147321 0.774393 0.885002 O\n0.852679 0.225607 0.114998 O\n0.853609 0.853169 0.116601 O\n0.088183 0.460511 0.885534 O\n0.909821 0.539417 0.614649 O\n0.857451 0.218395 0.611960 O\n0.860052 0.859147 0.614840 O\n0.646645 0.645274 0.383354 O\n0.644879 0.276284 0.385816 O\n0.604718 0.962048 0.388964 O\n0.410638 0.038983 0.114461 O\n0.647274 0.647006 0.882664 O\n0.646213 0.274561 0.885710 O\n0.353787 0.725439 0.114290 O\n0.352726 0.352994 0.117336 O\n0.589362 0.961017 0.885539 O\n0.395282 0.037952 0.611036 O\n0.355121 0.723716 0.614184 O\n0.353355 0.354726 0.616646 O\n",
"nsites": 45,
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"density": 3.672201799088798,
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"volume": 413.17791182006323,
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"formula_full": "Li13 Mn8 O24",
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"energy": -307.94020262,
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{
"id": "mp-10860",
"created_at": "2022-09-04T14:46:53.823579Z",
"structure_string": "Ce1 Ni2 B2 C1\n1.0\n-1.815308 1.815308 5.093027\n1.815308 -1.815308 5.093027\n1.815308 1.815308 -5.093027\nCe Ni B C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.353031 0.353031 0.000000 B\n0.646969 0.646969 0.000000 B\n0.500000 0.500000 0.000000 C\n",
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"formula_full": "Ce1 Ni2 B2 C1",
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{
"id": "mp-26684",
"created_at": "2022-09-04T14:46:53.803120Z",
"structure_string": "Li6 Cr4 P10 O36\n1.0\n6.467339 0.000000 0.000000\n-0.245237 9.443105 0.000000\n-0.484926 -1.107346 10.443772\nLi Cr P O\n6 4 10 36\ndirect\n0.005940 0.058425 0.868394 Li\n0.994060 0.941575 0.131606 Li\n0.867857 0.780537 0.335855 Li\n0.454270 0.725730 0.399051 Li\n0.545730 0.274270 0.600949 Li\n0.132143 0.219463 0.664145 Li\n0.324256 0.777119 0.950746 Cr\n0.767553 0.640481 0.593638 Cr\n0.232447 0.359519 0.406362 Cr\n0.675744 0.222881 0.049254 Cr\n0.272624 0.591414 0.645306 P\n0.181695 0.580175 0.173888 P\n0.830026 0.727650 0.897305 P\n0.766327 0.975728 0.600707 P\n0.478642 0.045178 0.799462 P\n0.233673 0.024272 0.399293 P\n0.169974 0.272350 0.102695 P\n0.818305 0.419825 0.826112 P\n0.727376 0.408586 0.354694 P\n0.521358 0.954822 0.200538 P\n0.368684 0.237838 0.037773 O\n0.575482 0.943413 0.687070 O\n0.336037 0.921506 0.102244 O\n0.037784 0.978000 0.317004 O\n0.962216 0.022000 0.682996 O\n0.663963 0.078494 0.897756 O\n0.424518 0.056587 0.312930 O\n0.689662 0.049934 0.150077 O\n0.712808 0.102399 0.528358 O\n0.396333 0.173065 0.741617 O\n0.218857 0.168668 0.482012 O\n0.986623 0.180351 0.037619 O\n0.189198 0.251378 0.244811 O\n0.996029 0.321769 0.803175 O\n0.900998 0.568781 0.905617 O\n0.667297 0.364632 0.919306 O\n0.930669 0.360058 0.419286 O\n0.538543 0.345228 0.420476 O\n0.271885 0.427363 0.601084 O\n0.287192 0.897601 0.471642 O\n0.719937 0.459994 0.696737 O\n0.099002 0.431219 0.094383 O\n0.310338 0.950066 0.849923 O\n0.280063 0.540006 0.303263 O\n0.289787 0.632824 0.789906 O\n0.728115 0.572637 0.398916 O\n0.461457 0.654772 0.579524 O\n0.069331 0.639942 0.580714 O\n0.332703 0.635368 0.080694 O\n0.631316 0.762162 0.962227 O\n0.003971 0.678231 0.196825 O\n0.810802 0.748622 0.755189 O\n0.013377 0.819649 0.962381 O\n0.781143 0.831332 0.517988 O\n0.603667 0.826935 0.258383 O\n0.710213 0.367176 0.210094 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Cr-Li-O-P",
"density": 2.955831448274489,
"density_atomic": 0.0877991274969383,
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"volume_molar": 6.8589984111288596,
"formula_full": "Li6 Cr4 P10 O36",
"formula_reduced": "Li3Cr2P5O18",
"formula_anonymous": "A2B3C5D18",
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"energy_per_atom": -7.5342982648214285,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.19270283,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 11.1374032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.248000Z",
"spacegroup": 2
},
{
"id": "mp-656887",
"created_at": "2022-09-04T14:46:55.917909Z",
"structure_string": "Ni6 O8\n1.0\n0.000034 5.758362 0.000013\n5.005080 2.879207 -0.985074\n-2.497284 -2.879206 -4.447993\nNi O\n6 8\ndirect\n0.500000 0.499999 0.000000 Ni\n0.500000 0.500001 0.500000 Ni\n0.000000 0.500001 0.500000 Ni\n0.000001 0.499999 0.000000 Ni\n0.000000 0.999999 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.250009 0.705840 0.205860 O\n0.750010 0.705840 0.205860 O\n0.249989 0.294160 0.794139 O\n0.749990 0.294160 0.794139 O\n0.227121 0.272879 0.227121 O\n0.727122 0.272880 0.227122 O\n0.272878 0.727120 0.772877 O\n0.772878 0.727122 0.772879 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ni",
"O"
],
"chemical_system": "Ni-O",
"density": 5.6006756217081115,
"density_atomic": 0.09834162038171675,
"volume": 142.3608838827189,
"volume_molar": 6.123694867569633,
"formula_full": "Ni6 O8",
"formula_reduced": "Ni3O4",
"formula_anonymous": "A3B4",
"energy": -88.91900909,
"energy_per_atom": -6.351357792142857,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.17700909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.415000Z",
"spacegroup": 65
}
]
}