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{
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"results": [
{
"id": "mp-1195156",
"created_at": "2022-09-04T14:45:13.894482Z",
"structure_string": "Rb4 Nb6 H22 C10 Cl12 O16\n1.0\n9.714865 0.000000 0.000000\n1.606597 10.255461 0.000000\n3.769988 4.062799 11.146400\nRb Nb H C Cl O\n4 6 22 10 12 16\ndirect\n0.695375 0.866725 0.799958 Rb\n0.304625 0.133275 0.200042 Rb\n0.262719 0.997096 0.907013 Rb\n0.737281 0.002904 0.092987 Rb\n0.027612 0.627975 0.585410 Nb\n0.972388 0.372025 0.414590 Nb\n0.154912 0.356687 0.569623 Nb\n0.845088 0.643313 0.430377 Nb\n0.837509 0.400202 0.651126 Nb\n0.162491 0.599798 0.348874 Nb\n0.999406 0.870045 0.864988 H\n0.000594 0.129955 0.135012 H\n0.422474 0.602599 0.796848 H\n0.577526 0.397401 0.203152 H\n0.414491 0.493926 0.947730 H\n0.585509 0.506074 0.052270 H\n0.258528 0.598619 0.911904 H\n0.741472 0.401381 0.088096 H\n0.259796 0.807708 0.623813 H\n0.740204 0.192292 0.376187 H\n0.438944 0.128298 0.521448 H\n0.561056 0.871702 0.478552 H\n0.501326 0.278525 0.759934 H\n0.498674 0.721475 0.240066 H\n0.928619 0.647868 0.936994 H\n0.071381 0.352132 0.063006 H\n0.005003 0.670019 0.042530 H\n0.994997 0.329981 0.957470 H\n0.813978 0.678811 0.068610 H\n0.186022 0.321189 0.931390 H\n0.394553 0.698827 0.991083 H\n0.605447 0.301173 0.008917 H\n0.377195 0.594495 0.891161 C\n0.622805 0.405505 0.108839 C\n0.154210 0.817022 0.688211 C\n0.845790 0.182978 0.311789 C\n0.416341 0.121018 0.616546 C\n0.583659 0.878982 0.383454 C\n0.544624 0.245238 0.839740 C\n0.455376 0.754762 0.160260 C\n0.916270 0.705004 0.998736 C\n0.083730 0.294996 0.001264 C\n0.840106 0.533669 0.780480 Cl\n0.159894 0.466331 0.219520 Cl\n0.217041 0.485971 0.680556 Cl\n0.782959 0.514029 0.319444 Cl\n0.989910 0.212081 0.759748 Cl\n0.010090 0.787919 0.240252 Cl\n0.222884 0.769496 0.423295 Cl\n0.777116 0.230504 0.576705 Cl\n0.851451 0.821421 0.518384 Cl\n0.148549 0.178579 0.481616 Cl\n0.372923 0.449998 0.405061 Cl\n0.627077 0.550002 0.594939 Cl\n0.045180 0.765100 0.683287 O\n0.954820 0.234900 0.316713 O\n0.149336 0.877136 0.760070 O\n0.850664 0.122864 0.239930 O\n0.313881 0.203427 0.652818 O\n0.686119 0.796573 0.347182 O\n0.488602 0.035680 0.681572 O\n0.511398 0.964320 0.318428 O\n0.669799 0.288472 0.823389 O\n0.330201 0.711528 0.176611 O\n0.470976 0.170149 0.938597 O\n0.529024 0.829851 0.061403 O\n0.912616 0.852186 0.937108 O\n0.087384 0.147814 0.062892 O\n0.427630 0.708250 0.906114 O\n0.572370 0.291750 0.093886 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Rb",
"Nb",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Nb-O-Rb",
"density": 2.576393647047338,
"density_atomic": 0.0630335052460837,
"volume": 1110.5205037657197,
"volume_molar": 9.553872557918965,
"formula_full": "Rb4 Nb6 H22 C10 Cl12 O16",
"formula_reduced": "Rb2Nb3H11C5(Cl3O4)2",
"formula_anonymous": "A2B3C5D6E8F11",
"energy": -421.05673196,
"energy_per_atom": -6.015096170857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.69673196,
"band_gap": 1.1330999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1498404,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.457000Z",
"spacegroup": 2
},
{
"id": "mp-806951",
"created_at": "2022-09-04T14:48:23.074466Z",
"structure_string": "Li1 V1 Fe1 P2 O8 F2\n1.0\n5.161550 0.000000 0.000000\n-0.700498 5.301826 0.000000\n-2.004871 -2.757036 6.553743\nLi V Fe P O F\n1 1 1 2 8 2\ndirect\n0.564639 0.207129 0.180076 Li\n0.008905 0.008779 0.995077 V\n0.494829 0.488599 0.505732 Fe\n0.916857 0.597984 0.759339 P\n0.080401 0.405108 0.239701 P\n0.444807 0.309470 0.911530 O\n0.147491 0.613181 0.604355 O\n0.032910 0.993670 0.663737 O\n0.995857 0.547950 0.122844 O\n0.947242 0.411993 0.899858 O\n0.979852 0.009281 0.335170 O\n0.871045 0.406621 0.388334 O\n0.555350 0.682787 0.084796 O\n0.621696 0.810088 0.256729 F\n0.379328 0.203338 0.741316 F\n",
"nsites": 15,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.163422172948655,
"density_atomic": 0.08363657561463679,
"volume": 179.34737152694868,
"volume_molar": 7.200367441808674,
"formula_full": "Li1 V1 Fe1 P2 O8 F2",
"formula_reduced": "LiVFeP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -62.82959519999999,
"energy_per_atom": -4.18863968,
"energy_above_hull": null,
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"energy_uncorrected": -54.2295952,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.0025458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:08.316000Z",
"spacegroup": 1
},
{
"id": "mp-776611",
"created_at": "2022-09-04T14:48:23.658086Z",
"structure_string": "Li4 Mn2 Nb1 Ni3 P6 O24\n1.0\n8.548657 0.000000 0.000000\n4.011861 7.652860 0.000000\n4.001941 2.479845 7.259313\nLi Mn Nb Ni P O\n4 2 1 3 6 24\ndirect\n0.256368 0.645513 0.850345 Li\n0.694814 0.356315 0.159734 Li\n0.359252 0.157027 0.694845 Li\n0.158112 0.690958 0.359883 Li\n0.985271 0.003035 0.999922 Mn\n0.513322 0.500648 0.496138 Mn\n0.146687 0.148611 0.152174 Nb\n0.857477 0.852975 0.851169 Ni\n0.643600 0.649037 0.646176 Ni\n0.352932 0.347226 0.350164 Ni\n0.946913 0.558513 0.255227 P\n0.559199 0.250932 0.947764 P\n0.252016 0.949322 0.558926 P\n0.748076 0.043459 0.460338 P\n0.451226 0.746149 0.042588 P\n0.053408 0.462132 0.750350 P\n0.884549 0.505926 0.705098 O\n0.691066 0.891020 0.484392 O\n0.942231 0.738996 0.089425 O\n0.450754 0.696440 0.895086 O\n0.990929 0.394114 0.191565 O\n0.758258 0.567669 0.407162 O\n0.746882 0.098845 0.919100 O\n0.542641 0.416325 0.768657 O\n0.823284 0.008606 0.603844 O\n0.402333 0.756876 0.568883 O\n0.896029 0.084571 0.254873 O\n0.609796 0.810944 0.989079 O\n0.395480 0.179938 0.999136 O\n0.101242 0.923189 0.750588 O\n0.588440 0.237734 0.442417 O\n0.183669 0.993140 0.399001 O\n0.444484 0.584158 0.233998 O\n0.249963 0.896751 0.091529 O\n0.243021 0.437535 0.587276 O\n0.046111 0.601313 0.816710 O\n0.529129 0.307112 0.105475 O\n0.083127 0.257825 0.900275 O\n0.312879 0.105118 0.525495 O\n0.105028 0.521004 0.318192 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Nb",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Mn-Nb-Ni-O-P",
"density": 3.414161635091693,
"density_atomic": 0.08422534690454932,
"volume": 474.9164173266166,
"volume_molar": 7.1500337859394705,
"formula_full": "Li4 Mn2 Nb1 Ni3 P6 O24",
"formula_reduced": "Li4Mn2NbNi3(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -302.12356951,
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"updated_at": "2021-11-28T01:39:16.286000Z",
"spacegroup": 1
},
{
"id": "mp-1354033",
"created_at": "2022-09-04T14:48:23.851036Z",
"structure_string": "Li4 Mn3 Co1 Cu2 P6 O24\n1.0\n8.266728 0.000000 0.000000\n-3.741153 7.612129 0.000000\n-0.444597 -4.836524 7.508301\nLi Mn Co Cu P O\n4 3 1 2 6 24\ndirect\n0.100623 0.352671 0.133277 Li\n0.921725 0.655916 0.847011 Li\n0.141390 0.842984 0.206938 Li\n0.487822 0.239498 0.657270 Li\n0.290761 0.355506 0.354555 Mn\n0.698829 0.139723 0.156706 Mn\n0.696183 0.651957 0.656193 Mn\n0.311991 0.856747 0.841984 Co\n0.000209 0.999939 0.983844 Cu\n0.994438 0.494785 0.510224 Cu\n0.190994 0.445840 0.749438 P\n0.525988 0.753383 0.048028 P\n0.793617 0.068478 0.458319 P\n0.207010 0.950624 0.539172 P\n0.469023 0.248641 0.966541 P\n0.807031 0.540894 0.245410 P\n0.651657 0.697463 0.899837 O\n0.813437 0.903264 0.500649 O\n0.417329 0.479201 0.673943 O\n0.034715 0.259453 0.919651 O\n0.169430 0.604531 0.808874 O\n0.135407 0.421372 0.605772 O\n0.696642 0.914193 0.068874 O\n0.351139 0.590773 0.233114 O\n0.414541 0.979608 0.387297 O\n0.988388 0.267680 0.415276 O\n0.184674 0.940960 0.722827 O\n0.585597 0.187761 0.025949 O\n0.390405 0.814070 0.015616 O\n0.823752 0.081686 0.270715 O\n0.020801 0.750467 0.575419 O\n0.593036 0.055824 0.605562 O\n0.646750 0.399179 0.775686 O\n0.303507 0.082456 0.941327 O\n0.864378 0.574248 0.390125 O\n0.862087 0.401507 0.172273 O\n0.957728 0.736489 0.090172 O\n0.569504 0.466654 0.324987 O\n0.174173 0.108108 0.494545 O\n0.336284 0.308466 0.103597 O\n",
"nsites": 40,
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"elements": [
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"Mn",
"Co",
"Cu",
"P",
"O"
],
"chemical_system": "Co-Cu-Li-Mn-O-P",
"density": 3.333293884523742,
"density_atomic": 0.0846600515974264,
"volume": 472.4778599262745,
"volume_molar": 7.11332044614897,
"formula_full": "Li4 Mn3 Co1 Cu2 P6 O24",
"formula_reduced": "Li4Mn3CoCu2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -169.12821709,
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"updated_at": "2021-11-28T01:39:15.524000Z",
"spacegroup": 1
},
{
"id": "mp-1200723",
"created_at": "2022-09-04T14:48:24.497829Z",
"structure_string": "Fe2 H48 C4 S4 N12 O28\n1.0\n7.756628 0.000000 0.000000\n0.000000 10.118383 0.000000\n0.000000 1.435716 11.989502\nFe H C S N O\n2 48 4 4 12 28\ndirect\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.314010 0.389070 0.962666 H\n0.814010 0.610930 0.537334 H\n0.685990 0.610930 0.037334 H\n0.185990 0.389070 0.462666 H\n0.335687 0.512054 0.036550 H\n0.835687 0.487946 0.463450 H\n0.664313 0.487946 0.963450 H\n0.164313 0.512054 0.536550 H\n0.988954 0.486138 0.229802 H\n0.488954 0.513862 0.270198 H\n0.011046 0.513862 0.770198 H\n0.511046 0.486138 0.729802 H\n0.132446 0.745351 0.983996 H\n0.632446 0.254649 0.516004 H\n0.867554 0.254649 0.016004 H\n0.367554 0.745351 0.483996 H\n0.046576 0.735186 0.865615 H\n0.546576 0.264814 0.634385 H\n0.953424 0.264814 0.134385 H\n0.453424 0.735186 0.365615 H\n0.161964 0.560223 0.181009 H\n0.661964 0.439777 0.318991 H\n0.838036 0.439777 0.818991 H\n0.338036 0.560223 0.681009 H\n0.209690 0.876562 0.276506 H\n0.709690 0.123438 0.223494 H\n0.790310 0.123438 0.723494 H\n0.290310 0.876562 0.776506 H\n0.108614 0.871567 0.406138 H\n0.608614 0.128433 0.093862 H\n0.891386 0.128433 0.593862 H\n0.391386 0.871567 0.906138 H\n0.823698 0.853606 0.124843 H\n0.323698 0.146394 0.375157 H\n0.176302 0.146394 0.875157 H\n0.676302 0.853606 0.624843 H\n0.045670 0.879133 0.115733 H\n0.545670 0.120867 0.384267 H\n0.954330 0.120867 0.884267 H\n0.454330 0.879133 0.615733 H\n0.811570 0.835904 0.417419 H\n0.311570 0.164096 0.082581 H\n0.188430 0.164096 0.582581 H\n0.688430 0.835904 0.917419 H\n0.684830 0.845253 0.295601 H\n0.184830 0.154747 0.204399 H\n0.315170 0.154747 0.704399 H\n0.815170 0.845253 0.795601 H\n0.945158 0.870798 0.271886 C\n0.445158 0.129202 0.228114 C\n0.054842 0.129202 0.728114 C\n0.554842 0.870798 0.771886 C\n0.564455 0.245238 0.872240 S\n0.064455 0.754762 0.627760 S\n0.435545 0.754762 0.127760 S\n0.935545 0.245238 0.372240 S\n0.097911 0.877206 0.321360 N\n0.597911 0.122794 0.178640 N\n0.902089 0.122794 0.678640 N\n0.402089 0.877206 0.821360 N\n0.934447 0.884140 0.159691 N\n0.434447 0.115860 0.340309 N\n0.065553 0.115860 0.840309 N\n0.565553 0.884140 0.659691 N\n0.801491 0.856451 0.332900 N\n0.301491 0.143549 0.167100 N\n0.198509 0.143549 0.667100 N\n0.698509 0.856451 0.832900 N\n0.267658 0.476660 0.977602 O\n0.767658 0.523340 0.522398 O\n0.732342 0.523340 0.022398 O\n0.232342 0.476660 0.477602 O\n0.040763 0.540470 0.164252 O\n0.540763 0.459530 0.335748 O\n0.959237 0.459530 0.835748 O\n0.459237 0.540470 0.664252 O\n0.032714 0.708306 0.947196 O\n0.532714 0.291694 0.552804 O\n0.967286 0.291694 0.052804 O\n0.467286 0.708306 0.447196 O\n0.395508 0.233218 0.932332 O\n0.895508 0.766782 0.567668 O\n0.604492 0.766782 0.067668 O\n0.104492 0.233218 0.432332 O\n0.549856 0.186098 0.765294 O\n0.049856 0.813902 0.734706 O\n0.450144 0.813902 0.234706 O\n0.950144 0.186098 0.265294 O\n0.701693 0.174464 0.942867 O\n0.201693 0.825536 0.557133 O\n0.298307 0.825536 0.057133 O\n0.798307 0.174464 0.442867 O\n0.610649 0.390676 0.847106 O\n0.110649 0.609324 0.652894 O\n0.389351 0.609324 0.152894 O\n0.889351 0.390676 0.347106 O\n",
"nsites": 98,
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"elements": [
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"C",
"S",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O-S",
"density": 1.6807393600903338,
"density_atomic": 0.10414558249046572,
"volume": 940.9904640839823,
"volume_molar": 5.782425539317821,
"formula_full": "Fe2 H48 C4 S4 N12 O28",
"formula_reduced": "FeH24C2S2(N3O7)2",
"formula_anonymous": "AB2C2D6E14F24",
"energy": -579.38259427,
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"spacegroup": 14
},
{
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}