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"results": [
{
"id": "mp-1042245",
"created_at": "2022-09-04T14:47:18.230804Z",
"structure_string": "Ca4 Mo8 O16\n1.0\n5.605158 0.000000 0.000000\n0.000000 6.466031 0.000000\n0.000000 0.000000 11.235740\nCa Mo O\n4 8 16\ndirect\n0.351076 0.000000 0.500000 Ca\n0.648924 0.500000 0.000000 Ca\n0.032496 0.000000 0.000000 Ca\n0.967504 0.500000 0.500000 Ca\n0.011268 0.500000 0.235187 Mo\n0.011268 0.500000 0.764813 Mo\n0.988732 0.000000 0.264813 Mo\n0.988732 0.000000 0.735187 Mo\n0.500000 0.250000 0.250000 Mo\n0.500000 0.750000 0.750000 Mo\n0.500000 0.750000 0.250000 Mo\n0.500000 0.250000 0.750000 Mo\n0.354999 0.500000 0.145990 O\n0.354999 0.500000 0.854010 O\n0.645001 0.000000 0.354010 O\n0.645001 0.000000 0.645990 O\n0.691310 0.500000 0.340376 O\n0.691310 0.500000 0.659624 O\n0.308690 0.000000 0.159624 O\n0.308690 0.000000 0.840376 O\n0.163813 0.256519 0.355557 O\n0.163813 0.743481 0.644443 O\n0.836187 0.756519 0.144443 O\n0.836187 0.243481 0.855557 O\n0.836187 0.243481 0.144443 O\n0.836187 0.756519 0.855557 O\n0.163813 0.743481 0.355557 O\n0.163813 0.256519 0.644443 O\n",
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{
"id": "mp-1176608",
"created_at": "2022-09-04T14:47:18.233128Z",
"structure_string": "Li1 Nb1 Co3 P6 O24\n1.0\n7.708941 -4.363891 0.000000\n7.708941 4.363891 0.000000\n5.238622 0.000000 7.143399\nLi Nb Co P O\n1 1 3 6 24\ndirect\n0.979007 0.979007 0.979007 Li\n0.143115 0.143115 0.143115 Nb\n0.852762 0.852762 0.852762 Co\n0.642108 0.642108 0.642108 Co\n0.358368 0.358368 0.358368 Co\n0.247820 0.545544 0.965178 P\n0.965178 0.247820 0.545544 P\n0.545544 0.965178 0.247820 P\n0.467594 0.033086 0.747138 P\n0.033086 0.747138 0.467594 P\n0.747138 0.467594 0.033086 P\n0.722139 0.489500 0.863132 O\n0.489500 0.863132 0.722139 O\n0.082256 0.729894 0.936055 O\n0.863132 0.722139 0.489500 O\n0.424002 0.553825 0.790100 O\n0.201075 0.378049 0.004318 O\n0.936055 0.082256 0.729894 O\n0.790100 0.424002 0.553825 O\n0.553825 0.790100 0.424002 O\n0.627182 0.007238 0.790985 O\n0.281043 0.066268 0.916080 O\n0.007238 0.790985 0.627182 O\n0.004318 0.201075 0.378049 O\n0.729894 0.936055 0.082256 O\n0.378049 0.004318 0.201075 O\n0.446982 0.206898 0.572246 O\n0.206898 0.572246 0.446982 O\n0.066268 0.916080 0.281043 O\n0.790985 0.627182 0.007238 O\n0.572246 0.446982 0.206898 O\n0.135092 0.281016 0.512906 O\n0.916080 0.281043 0.066268 O\n0.512906 0.135092 0.281016 O\n0.281016 0.512906 0.135092 O\n",
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"elements": [
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"density_atomic": 0.07282232219687246,
"volume": 480.6218607720143,
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"formula_full": "Li1 Nb1 Co3 P6 O24",
"formula_reduced": "LiNbCo3(PO4)6",
"formula_anonymous": "ABC3D6E24",
"energy": -262.99812362,
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"spacegroup": 146
},
{
"id": "mp-754613",
"created_at": "2022-09-04T14:47:18.277641Z",
"structure_string": "K4 Er2 P2 C2 O14\n1.0\n7.121889 0.000000 0.000000\n0.000000 5.774024 0.000000\n0.000000 0.344321 9.848240\nK Er P C O\n4 2 2 2 14\ndirect\n0.488264 0.244008 0.773023 K\n0.011736 0.244008 0.773023 K\n0.511736 0.755992 0.226977 K\n0.988264 0.755992 0.226977 K\n0.750000 0.777586 0.636486 Er\n0.250000 0.222414 0.363514 Er\n0.250000 0.711483 0.571486 P\n0.750000 0.288517 0.428514 P\n0.750000 0.729106 0.913026 C\n0.250000 0.270894 0.086974 C\n0.250000 0.298517 0.960327 O\n0.750000 0.934780 0.849576 O\n0.750000 0.552196 0.829663 O\n0.068944 0.770332 0.650739 O\n0.431056 0.770332 0.650739 O\n0.750000 0.146591 0.567237 O\n0.250000 0.446069 0.542167 O\n0.750000 0.553931 0.457833 O\n0.250000 0.853409 0.432763 O\n0.568944 0.229668 0.349261 O\n0.931056 0.229668 0.349261 O\n0.250000 0.447804 0.170337 O\n0.250000 0.065220 0.150424 O\n0.750000 0.701483 0.039673 O\n",
"nsites": 24,
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"elements": [
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"Er",
"P",
"C",
"O"
],
"chemical_system": "C-Er-K-O-P",
"density": 3.283822308770372,
"density_atomic": 0.059262345032655636,
"volume": 404.97891176555964,
"volume_molar": 10.161833381182586,
"formula_full": "K4 Er2 P2 C2 O14",
"formula_reduced": "K2ErPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -179.20506193,
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"updated_at": "2021-11-28T01:38:03.517000Z",
"spacegroup": 11
},
{
"id": "mp-1187262",
"created_at": "2022-09-04T14:47:18.278394Z",
"structure_string": "Sr3 U1\n1.0\n0.000000 4.714862 4.714862\n4.714862 0.000000 4.714862\n4.714862 4.714862 0.000000\nSr U\n3 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 U\n",
"nsites": 4,
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"elements": [
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"U"
],
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"density": 3.9678346031714757,
"density_atomic": 0.0190819625061812,
"volume": 209.62204483444953,
"volume_molar": 31.55933650980215,
"formula_full": "Sr3 U1",
"formula_reduced": "Sr3U",
"formula_anonymous": "AB3",
"energy": -13.2042118,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:02.265000Z",
"spacegroup": 225
},
{
"id": "mp-1187926",
"created_at": "2022-09-04T14:47:18.280532Z",
"structure_string": "Zn1 Ag1 Pd2\n1.0\n0.000000 3.152950 3.152950\n3.152950 0.000000 3.152950\n3.152950 3.152950 0.000000\nZn Ag Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ag\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ag-Pd-Zn",
"density": 10.227912380466384,
"density_atomic": 0.06380853073357083,
"volume": 62.68754277859476,
"volume_molar": 9.437830162780479,
"formula_full": "Zn1 Ag1 Pd2",
"formula_reduced": "ZnAgPd2",
"formula_anonymous": "ABC2",
"energy": -15.68013214,
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"updated_at": "2021-11-28T01:38:02.481000Z",
"spacegroup": 225
},
{
"id": "mp-541324",
"created_at": "2022-09-04T14:47:18.289385Z",
"structure_string": "Sr4 Er2 Ga2 Cu4 O14\n1.0\n-2.700295 2.751893 11.582102\n2.700295 -2.751893 11.582102\n2.700295 2.751893 -11.582102\nSr Er Ga Cu O\n4 2 2 4 14\ndirect\n0.634990 0.649955 0.982949 Sr\n0.365010 0.347958 0.014965 Sr\n0.167007 0.149955 0.014965 Sr\n0.832993 0.847958 0.982949 Sr\n0.500000 0.500716 0.000716 Er\n0.000000 0.000716 0.000716 Er\n0.818445 0.212242 0.530687 Ga\n0.181555 0.712242 0.393797 Ga\n0.571495 0.071287 0.501460 Cu\n0.428505 0.929965 0.499792 Cu\n0.069827 0.571287 0.499792 Cu\n0.930173 0.429965 0.501460 Cu\n0.134898 0.359413 0.994311 O\n0.865102 0.859413 0.224515 O\n0.813314 0.314025 0.001048 O\n0.186686 0.187734 0.500711 O\n0.812977 0.814025 0.500711 O\n0.187023 0.687734 0.001048 O\n0.311221 0.810006 0.001036 O\n0.688779 0.689815 0.498785 O\n0.308970 0.310006 0.498785 O\n0.691030 0.189815 0.001036 O\n0.220868 0.704345 0.572523 O\n0.779132 0.351655 0.483477 O\n0.631822 0.204345 0.483477 O\n0.368178 0.851655 0.572523 O\n",
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],
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"density_atomic": 0.07552369254325633,
"volume": 344.26282831852336,
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"formula_full": "Sr4 Er2 Ga2 Cu4 O14",
"formula_reduced": "Sr2ErGaCu2O7",
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"energy": -172.67401114,
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"spacegroup": 46
},
{
"id": "mp-18802",
"created_at": "2022-09-04T14:47:18.292142Z",
"structure_string": "Ba1 Pr2 Ni1 O5\n1.0\n3.723548 -0.000208 -1.087119\n-0.767309 5.368992 -2.626268\n0.006676 0.015000 6.941197\nBa Pr Ni O\n1 2 1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.202652 0.702616 0.405216 Pr\n0.797348 0.297384 0.594784 Pr\n0.500000 0.500000 0.000000 Ni\n0.999999 0.500000 0.000000 O\n0.356020 0.597788 0.711989 O\n0.643980 0.402212 0.288011 O\n0.644001 0.885803 0.288019 O\n0.355999 0.114197 0.711981 O\n",
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],
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"volume": 138.96338379224417,
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"formula_full": "Ba1 Pr2 Ni1 O5",
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"spacegroup": 71
},
{
"id": "mp-772361",
"created_at": "2022-09-04T14:47:18.294155Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n-9.797325 0.000000 0.000000\n4.876405 8.516405 0.000000\n-0.007316 -0.039624 -13.903994\nLi V P O\n12 6 16 58\ndirect\n0.313738 0.089435 0.939416 Li\n0.663493 0.331806 0.117367 Li\n0.908869 0.222354 0.939019 Li\n0.774897 0.685554 0.938279 Li\n0.099207 0.335022 0.557454 Li\n0.902292 0.667453 0.437932 Li\n0.227614 0.323058 0.062926 Li\n0.094914 0.773533 0.060156 Li\n0.237819 0.905714 0.558381 Li\n0.665238 0.768788 0.556827 Li\n0.676275 0.904157 0.062408 Li\n0.011723 0.034428 0.492078 Li\n0.999976 0.430622 0.749370 V\n0.001833 0.563777 0.250169 V\n0.436207 0.432840 0.254214 V\n0.564687 0.567275 0.748099 V\n0.433094 0.000056 0.748381 V\n0.567094 0.002256 0.255957 V\n0.318321 0.088554 0.158299 P\n0.310290 0.226112 0.658095 P\n0.774626 0.084430 0.657854 P\n0.666682 0.333390 0.872947 P\n0.670092 0.336602 0.372128 P\n0.908759 0.227251 0.158446 P\n0.087448 0.312819 0.343731 P\n0.770954 0.680017 0.156298 P\n0.233531 0.320159 0.844309 P\n0.912118 0.682976 0.657324 P\n0.088230 0.767436 0.841328 P\n0.331988 0.666537 0.626648 P\n0.335762 0.667055 0.128833 P\n0.225423 0.912042 0.343735 P\n0.685341 0.772993 0.341742 P\n0.679879 0.912780 0.843370 P\n0.219108 0.991801 0.434461 O\n0.338640 0.083296 0.659476 O\n0.245560 0.246238 0.936241 O\n0.333365 0.252198 0.155519 O\n0.484389 0.109241 0.172931 O\n0.512634 0.186720 0.834240 O\n0.620562 0.087346 0.668865 O\n0.753439 0.997906 0.935856 O\n0.746260 0.078468 0.155748 O\n0.522024 0.333785 0.324565 O\n0.467159 0.379004 0.669637 O\n0.671402 0.189451 0.326886 O\n0.666967 0.333612 0.981570 O\n0.671174 0.343475 0.478661 O\n0.813604 0.324675 0.834857 O\n0.627300 0.514370 0.170875 O\n0.673203 0.486770 0.833837 O\n0.917249 0.255195 0.659910 O\n0.995905 0.206866 0.249989 O\n0.007584 0.225213 0.433857 O\n0.003296 0.247632 0.068675 O\n0.884280 0.370923 0.174646 O\n0.816460 0.489527 0.329900 O\n0.083830 0.335403 0.842626 O\n0.906010 0.525909 0.671680 O\n0.744259 0.662103 0.658964 O\n0.212601 0.203888 0.757250 O\n0.206441 0.214370 0.575784 O\n0.774271 0.771480 0.430646 O\n0.254262 0.340666 0.336261 O\n0.084572 0.468110 0.332033 O\n0.920714 0.665517 0.153948 O\n0.189969 0.510662 0.667572 O\n0.098207 0.617867 0.822742 O\n0.999390 0.755852 0.932231 O\n0.998947 0.770689 0.567968 O\n0.998505 0.790977 0.750817 O\n0.079403 0.746350 0.338159 O\n0.337136 0.517991 0.169409 O\n0.381812 0.479987 0.824812 O\n0.183459 0.665244 0.170528 O\n0.331566 0.666558 0.021526 O\n0.332244 0.667084 0.519181 O\n0.319407 0.809840 0.668078 O\n0.527410 0.620077 0.330109 O\n0.489001 0.679399 0.667590 O\n0.252463 0.916075 0.841551 O\n0.209845 0.002430 0.250087 O\n0.241696 0.994761 0.068469 O\n0.377416 0.904254 0.329544 O\n0.483104 0.818085 0.170419 O\n0.520140 0.902322 0.823273 O\n0.664543 0.748258 0.840991 O\n0.754868 0.757917 0.067111 O\n0.791865 0.788545 0.248101 O\n0.663729 0.915934 0.339824 O\n0.788156 0.993813 0.575072 O\n0.796552 0.008389 0.756872 O\n",
"nsites": 92,
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"elements": [
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"volume": 1160.1212791936284,
"volume_molar": 7.593927871712272,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
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"energy": -695.74600277,
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},
{
"id": "mp-1099083",
"created_at": "2022-09-04T14:47:18.237795Z",
"structure_string": "Mg14 Fe1 Si1\n1.0\n3.111241 -5.354710 0.000000\n3.111241 5.354710 0.000000\n0.000000 0.000000 10.106482\nMg Fe Si\n14 1 1\ndirect\n0.835192 0.164808 0.000000 Mg\n0.334880 0.665120 0.000000 Mg\n0.340690 0.160223 0.500000 Mg\n0.332234 0.167815 0.000000 Mg\n0.839777 0.659310 0.500000 Mg\n0.832185 0.667766 0.000000 Mg\n0.160559 0.336235 0.271249 Mg\n0.160559 0.336235 0.728751 Mg\n0.663765 0.839441 0.271249 Mg\n0.663765 0.839441 0.728751 Mg\n0.669796 0.330204 0.256639 Mg\n0.669796 0.330204 0.743361 Mg\n0.167935 0.832065 0.253426 Mg\n0.167935 0.832065 0.746574 Mg\n0.832491 0.167509 0.500000 Fe\n0.328450 0.671550 0.500000 Si\n",
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