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{
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"results": [
{
"id": "mp-1227546",
"created_at": "2022-09-04T14:40:14.985636Z",
"structure_string": "Ca4 La2 Ru2 O12\n1.0\n5.654406 0.000000 -0.022272\n0.000000 5.911436 0.000000\n0.002187 0.000000 8.149677\nCa La Ru O\n4 2 2 12\ndirect\n0.984744 0.057995 0.247459 Ca\n0.484744 0.442005 0.747459 Ca\n0.500271 0.004601 0.499257 Ca\n0.000271 0.495399 0.999257 Ca\n0.014824 0.944020 0.752795 La\n0.514824 0.555980 0.252795 La\n0.000558 0.499439 0.500636 Ru\n0.500558 0.000561 0.000636 Ru\n0.286655 0.679546 0.553316 O\n0.786655 0.820454 0.053316 O\n0.715339 0.320046 0.447115 O\n0.215339 0.179954 0.947115 O\n0.110240 0.450104 0.270767 O\n0.610240 0.049896 0.770767 O\n0.886085 0.545678 0.728801 O\n0.386085 0.954322 0.228801 O\n0.173701 0.218742 0.564875 O\n0.673701 0.281258 0.064875 O\n0.827583 0.781486 0.434979 O\n0.327583 0.718514 0.934979 O\n",
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"volume": 272.4086138255952,
"volume_molar": 8.202415083471081,
"formula_full": "Ca4 La2 Ru2 O12",
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{
"id": "mp-1220246",
"created_at": "2022-09-04T14:40:15.319855Z",
"structure_string": "Ni4 H32 Cl8 O16\n1.0\n9.404583 0.000000 0.000000\n0.000000 5.995655 0.000000\n0.000000 4.135562 10.758935\nNi H Cl O\n4 32 8 16\ndirect\n0.916860 0.749381 0.767301 Ni\n0.083140 0.749381 0.267301 Ni\n0.578239 0.248612 0.235324 Ni\n0.421761 0.248612 0.735324 Ni\n0.685979 0.805909 0.883014 H\n0.314021 0.805909 0.383014 H\n0.819430 0.205960 0.118400 H\n0.180570 0.205960 0.618400 H\n0.936676 0.173354 0.793946 H\n0.063324 0.173354 0.293946 H\n0.560095 0.827346 0.205862 H\n0.439905 0.827346 0.705862 H\n0.762904 0.462392 0.689558 H\n0.237096 0.462392 0.189558 H\n0.735857 0.537296 0.315283 H\n0.264143 0.537296 0.815283 H\n0.825993 0.127034 0.565294 H\n0.174007 0.127034 0.065294 H\n0.672811 0.873213 0.434982 H\n0.327189 0.873213 0.934982 H\n0.902879 0.512704 0.612167 H\n0.097121 0.512704 0.112167 H\n0.591595 0.489915 0.386351 H\n0.408405 0.489915 0.886351 H\n0.949195 0.967653 0.926480 H\n0.050805 0.967653 0.426480 H\n0.550969 0.032312 0.072047 H\n0.449031 0.032312 0.572047 H\n0.686805 0.005633 0.644138 H\n0.313195 0.005633 0.144138 H\n0.812896 0.992222 0.356783 H\n0.187104 0.992222 0.856783 H\n0.728991 0.531130 0.947026 H\n0.271009 0.531130 0.447026 H\n0.822529 0.469627 0.125959 H\n0.177471 0.469627 0.625959 H\n0.061867 0.475950 0.931819 Cl\n0.938133 0.475950 0.431819 Cl\n0.435786 0.522172 0.069626 Cl\n0.564214 0.522172 0.569626 Cl\n0.110694 0.850659 0.620763 Cl\n0.889306 0.850659 0.120763 Cl\n0.389513 0.133564 0.381768 Cl\n0.610487 0.133564 0.881768 Cl\n0.979612 0.013837 0.838226 O\n0.020388 0.013837 0.338226 O\n0.521987 0.989786 0.160646 O\n0.478013 0.989786 0.660646 O\n0.732983 0.669162 0.868651 O\n0.267017 0.669162 0.368651 O\n0.760314 0.343095 0.117827 O\n0.239686 0.343095 0.617827 O\n0.789401 0.986685 0.632945 O\n0.210599 0.986685 0.132945 O\n0.710316 0.012814 0.367298 O\n0.289684 0.012814 0.867298 O\n0.867396 0.473023 0.698565 O\n0.132604 0.473023 0.198565 O\n0.632288 0.525559 0.301952 O\n0.367712 0.525559 0.801952 O\n",
"nsites": 60,
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"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Ni-O",
"density": 2.2079259776309135,
"density_atomic": 0.09890216262619679,
"volume": 606.6601417682999,
"volume_molar": 6.0889879453504285,
"formula_full": "Ni4 H32 Cl8 O16",
"formula_reduced": "NiH8(ClO2)2",
"formula_anonymous": "AB2C4D8",
"energy": -299.80062219,
"energy_per_atom": -4.9966770365,
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"energy_uncorrected": -273.73262219,
"band_gap": 4.3162,
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"updated_at": "2021-11-28T01:34:56.604000Z",
"spacegroup": 7
},
{
"id": "mp-1105173",
"created_at": "2022-09-04T14:40:15.457776Z",
"structure_string": "Li4 Fe2 Sn2 S8\n1.0\n6.851226 0.000000 0.000000\n0.000000 6.458008 0.000000\n0.000000 6.430084 7.971428\nLi Fe Sn S\n4 2 2 8\ndirect\n0.335359 0.303621 0.568394 Li\n0.664641 0.303621 0.068394 Li\n0.160461 0.047211 0.325810 Li\n0.839539 0.047211 0.825810 Li\n0.172705 0.552324 0.819208 Fe\n0.827295 0.552324 0.319208 Fe\n0.326562 0.803414 0.071639 Sn\n0.673438 0.803414 0.571639 Sn\n0.317593 0.197308 0.060724 S\n0.682407 0.197308 0.560724 S\n0.853349 0.435342 0.821546 S\n0.146651 0.435342 0.321546 S\n0.331436 0.671538 0.583485 S\n0.668564 0.671538 0.083485 S\n0.172505 0.909542 0.819394 S\n0.827495 0.909542 0.319394 S\n",
"nsites": 16,
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"elements": [
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"S"
],
"chemical_system": "Fe-Li-S-Sn",
"density": 2.9820851655853184,
"density_atomic": 0.04536458919830319,
"volume": 352.6980026217996,
"volume_molar": 13.274981359745789,
"formula_full": "Li4 Fe2 Sn2 S8",
"formula_reduced": "Li2FeSnS4",
"formula_anonymous": "ABC2D4",
"energy": -81.6869479,
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"updated_at": "2021-11-28T01:34:54.427000Z",
"spacegroup": 7
},
{
"id": "mp-1222447",
"created_at": "2022-09-04T14:40:16.106278Z",
"structure_string": "Li2 P10 Pb4 O30\n1.0\n0.012906 0.000000 -5.604002\n0.000000 -9.809899 0.000000\n-12.474642 0.000000 0.248496\nLi P Pb O\n2 10 4 30\ndirect\n0.556889 0.015184 0.475384 Li\n0.056889 0.984816 0.975384 Li\n0.891032 0.459183 0.349451 P\n0.107826 0.540896 0.650544 P\n0.607826 0.459104 0.150544 P\n0.391032 0.540817 0.849451 P\n0.250548 0.002569 0.249323 P\n0.750548 0.997431 0.749323 P\n0.078522 0.190808 0.418161 P\n0.923590 0.808069 0.581109 P\n0.423590 0.191931 0.081109 P\n0.578522 0.809192 0.918161 P\n0.095065 0.685017 0.092078 Pb\n0.902407 0.312385 0.910900 Pb\n0.402407 0.687615 0.410900 Pb\n0.595065 0.314983 0.592078 Pb\n0.749784 0.387863 0.249963 O\n0.249784 0.612137 0.749963 O\n0.309895 0.166832 0.478321 O\n0.692659 0.834470 0.520361 O\n0.192659 0.165530 0.020361 O\n0.809895 0.833168 0.978321 O\n0.401878 0.928734 0.332315 O\n0.603874 0.075528 0.668451 O\n0.103874 0.924472 0.168451 O\n0.901878 0.071266 0.832315 O\n0.843583 0.168803 0.472335 O\n0.155576 0.827123 0.525979 O\n0.655576 0.172877 0.025979 O\n0.343583 0.831197 0.972335 O\n0.092791 0.345735 0.372943 O\n0.904889 0.653647 0.627756 O\n0.404889 0.346353 0.127756 O\n0.592791 0.654265 0.872943 O\n0.721857 0.470085 0.441676 O\n0.278077 0.529520 0.558666 O\n0.778077 0.470480 0.058666 O\n0.221857 0.529915 0.941676 O\n0.014031 0.587198 0.314034 O\n0.985861 0.412476 0.685670 O\n0.485861 0.587524 0.185670 O\n0.514031 0.412802 0.814034 O\n0.431915 0.105916 0.190983 O\n0.567453 0.895452 0.808596 O\n0.067453 0.104548 0.308596 O\n0.931915 0.894084 0.690983 O\n",
"nsites": 46,
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"elements": [
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"P",
"Pb",
"O"
],
"chemical_system": "Li-O-P-Pb",
"density": 3.952802631831994,
"density_atomic": 0.06707904132479248,
"volume": 685.758160693903,
"volume_molar": 8.977678632646487,
"formula_full": "Li2 P10 Pb4 O30",
"formula_reduced": "LiP5Pb2O15",
"formula_anonymous": "AB2C5D15",
"energy": -338.02996908,
"energy_per_atom": -7.348477588695652,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:47.580000Z",
"spacegroup": 7
},
{
"id": "mp-1147685",
"created_at": "2022-09-04T14:40:16.512666Z",
"structure_string": "Li20 Zn2 P8 S32\n1.0\n7.921570 0.000000 0.000000\n0.000000 12.399136 0.000000\n0.000000 12.391856 12.947492\nLi Zn P S\n20 2 8 32\ndirect\n0.243967 0.335995 0.161381 Li\n0.252307 0.850190 0.151540 Li\n0.247256 0.851062 0.647285 Li\n0.246301 0.334120 0.660953 Li\n0.247605 0.909627 0.346611 Li\n0.255943 0.402784 0.343136 Li\n0.275540 0.907347 0.844252 Li\n0.724460 0.907347 0.344252 Li\n0.744057 0.402784 0.843136 Li\n0.752395 0.909627 0.846611 Li\n0.753699 0.334120 0.160953 Li\n0.752744 0.851062 0.147285 Li\n0.747693 0.850190 0.651540 Li\n0.756033 0.335995 0.661381 Li\n0.995720 0.167561 0.077325 Li\n0.013636 0.674325 0.072369 Li\n0.986364 0.674325 0.572369 Li\n0.004280 0.167561 0.577325 Li\n0.489139 0.568436 0.424188 Li\n0.510861 0.568436 0.924188 Li\n0.256682 0.401756 0.845370 Zn\n0.743318 0.401756 0.345370 Zn\n0.990734 0.088668 0.406272 P\n0.998440 0.587887 0.408978 P\n0.001560 0.587887 0.908978 P\n0.009266 0.088668 0.906272 P\n0.492190 0.163690 0.089230 P\n0.501430 0.656775 0.094162 P\n0.498570 0.656775 0.594162 P\n0.507810 0.163690 0.589230 P\n0.000447 0.385730 0.059146 S\n0.006258 0.887611 0.059294 S\n0.993742 0.887611 0.559294 S\n0.999553 0.385730 0.559146 S\n0.987020 0.763591 0.398765 S\n0.994763 0.264165 0.403723 S\n0.005237 0.264165 0.903723 S\n0.012980 0.763591 0.898765 S\n0.211415 0.109210 0.341291 S\n0.209367 0.608423 0.333621 S\n0.221563 0.604815 0.835130 S\n0.226931 0.106095 0.840418 S\n0.279506 0.034475 0.163904 S\n0.287634 0.527369 0.164246 S\n0.278232 0.524454 0.668554 S\n0.292815 0.035118 0.659818 S\n0.496545 0.323430 0.095042 S\n0.501568 0.819161 0.093646 S\n0.498432 0.819161 0.593646 S\n0.503455 0.323430 0.595042 S\n0.484397 0.742867 0.446382 S\n0.505097 0.252830 0.439639 S\n0.494903 0.252830 0.939639 S\n0.515603 0.742867 0.946382 S\n0.707185 0.035118 0.159818 S\n0.721768 0.524454 0.168554 S\n0.712366 0.527369 0.664246 S\n0.720494 0.034475 0.663904 S\n0.773069 0.106095 0.340418 S\n0.778437 0.604815 0.335130 S\n0.790633 0.608423 0.833621 S\n0.788585 0.109210 0.841291 S\n",
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],
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"volume": 1271.7107404131852,
"volume_molar": 12.35229207221294,
"formula_full": "Li20 Zn2 P8 S32",
"formula_reduced": "Li10Zn(PS4)4",
"formula_anonymous": "AB4C10D16",
"energy": -286.29060663,
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"updated_at": "2021-11-28T01:34:52.282000Z",
"spacegroup": 7
},
{
"id": "mp-694885",
"created_at": "2022-09-04T14:40:17.379072Z",
"structure_string": "Ca2 La2 Mn2 Nb2 O12\n1.0\n6.315592 0.000000 0.000000\n0.000000 6.032959 0.000000\n0.000000 6.031261 7.447610\nCa La Mn Nb O\n2 2 2 2 12\ndirect\n0.843023 0.191452 0.297764 Ca\n0.156977 0.191452 0.797764 Ca\n0.145157 0.685174 0.298449 La\n0.854843 0.685174 0.798449 La\n0.683561 0.441167 0.547364 Mn\n0.316439 0.441167 0.047364 Mn\n0.300470 0.990494 0.550493 Nb\n0.699530 0.990494 0.050493 Nb\n0.927989 0.205370 0.540153 O\n0.429237 0.857437 0.052900 O\n0.379065 0.324776 0.546133 O\n0.895567 0.717824 0.065532 O\n0.221726 0.283152 0.298758 O\n0.221459 0.803154 0.802453 O\n0.072011 0.205370 0.040153 O\n0.570763 0.857437 0.552900 O\n0.620935 0.324776 0.046133 O\n0.104433 0.717824 0.565532 O\n0.778274 0.283152 0.798758 O\n0.778541 0.803154 0.302453 O\n",
"nsites": 20,
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"elements": [
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],
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"volume_molar": 8.544413802844876,
"formula_full": "Ca2 La2 Mn2 Nb2 O12",
"formula_reduced": "CaLaMnNbO6",
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{
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"created_at": "2022-09-04T14:40:17.601932Z",
"structure_string": "Mn8 O14 F2\n1.0\n8.924013 0.000000 0.000000\n0.000000 5.476656 0.003590\n0.000000 0.003392 4.961932\nMn O F\n8 14 2\ndirect\n0.001933 0.168615 0.253402 Mn\n0.002200 0.856206 0.739979 Mn\n0.247800 0.356206 0.739979 Mn\n0.248067 0.668615 0.253402 Mn\n0.499357 0.853236 0.752390 Mn\n0.509795 0.128828 0.254562 Mn\n0.750643 0.353236 0.752390 Mn\n0.740205 0.628828 0.254562 Mn\n0.113582 0.116352 0.918725 O\n0.111429 0.898110 0.415091 O\n0.138571 0.398110 0.415091 O\n0.136418 0.616353 0.918725 O\n0.367758 0.615153 0.578096 O\n0.386835 0.109274 0.575165 O\n0.387737 0.890972 0.078448 O\n0.620647 0.105218 0.924022 O\n0.619563 0.881380 0.427905 O\n0.630437 0.381380 0.427905 O\n0.629353 0.605218 0.924022 O\n0.862263 0.390972 0.078448 O\n0.863165 0.609274 0.575165 O\n0.882242 0.115153 0.578096 O\n0.375411 0.376653 0.082217 F\n0.874589 0.876653 0.082217 F\n",
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{
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"structure_string": "V4 O2 F10\n1.0\n4.877807 0.000000 0.000000\n0.000000 4.857020 0.000000\n0.000000 4.786330 8.796901\nV O F\n4 2 10\ndirect\n0.763544 0.335998 0.173190 V\n0.239535 0.676551 0.313013 V\n0.236456 0.335998 0.673190 V\n0.760465 0.676551 0.813013 V\n0.044501 0.599540 0.192518 O\n0.955499 0.599540 0.692518 O\n0.468746 0.036309 0.182995 F\n0.539064 0.391640 0.323541 F\n0.968508 0.958469 0.326700 F\n0.419124 0.683983 0.490542 F\n0.068229 0.318251 0.499448 F\n0.531254 0.036309 0.682995 F\n0.031492 0.958469 0.826700 F\n0.460936 0.391640 0.823541 F\n0.580876 0.683983 0.990542 F\n0.931771 0.318251 0.999448 F\n",
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