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{
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"results": [
{
"id": "mp-1192965",
"created_at": "2022-09-04T14:47:58.701252Z",
"structure_string": "Yb8 Pb4 S16\n1.0\n4.034504 0.000000 0.000000\n0.000000 12.625576 0.000000\n0.000000 0.000000 14.032924\nYb Pb S\n8 4 16\ndirect\n0.250000 0.545806 0.884992 Yb\n0.250000 0.045806 0.615008 Yb\n0.750000 0.454194 0.115008 Yb\n0.750000 0.954194 0.384992 Yb\n0.250000 0.661793 0.385133 Yb\n0.250000 0.161793 0.114867 Yb\n0.750000 0.338207 0.614867 Yb\n0.750000 0.838207 0.885133 Yb\n0.250000 0.720498 0.144429 Pb\n0.250000 0.220498 0.355571 Pb\n0.750000 0.279502 0.855571 Pb\n0.750000 0.779502 0.644429 Pb\n0.250000 0.851336 0.502746 S\n0.250000 0.351336 0.997254 S\n0.750000 0.148664 0.497254 S\n0.750000 0.648664 0.002746 S\n0.250000 0.734850 0.790720 S\n0.250000 0.234850 0.709280 S\n0.750000 0.265150 0.209280 S\n0.750000 0.765150 0.290720 S\n0.250000 0.513285 0.536383 S\n0.250000 0.013285 0.963617 S\n0.750000 0.486715 0.463617 S\n0.750000 0.986715 0.036383 S\n0.250000 0.532269 0.224909 S\n0.250000 0.032269 0.275091 S\n0.750000 0.467731 0.775091 S\n0.750000 0.967731 0.724909 S\n",
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"spacegroup": 62
},
{
"id": "mp-1189929",
"created_at": "2022-09-04T14:47:58.703620Z",
"structure_string": "Li4 Pt2 F12\n1.0\n4.749309 0.000000 0.000000\n0.000000 4.733844 0.000000\n0.000000 4.722194 9.335708\nLi Pt F\n4 2 12\ndirect\n0.482369 0.665292 0.836835 Li\n0.982369 0.334708 0.663165 Li\n0.517631 0.334708 0.163165 Li\n0.017631 0.665292 0.336835 Li\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.794621 0.297104 0.498043 F\n0.294621 0.702896 0.001957 F\n0.205379 0.702896 0.501957 F\n0.705379 0.297104 0.998043 F\n0.687745 0.644166 0.661387 F\n0.187745 0.355834 0.838613 F\n0.312255 0.355834 0.338613 F\n0.812255 0.644166 0.161387 F\n0.305316 0.033252 0.659801 F\n0.805316 0.966748 0.840199 F\n0.694684 0.966748 0.340199 F\n0.194684 0.033252 0.159801 F\n",
"nsites": 18,
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"elements": [
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"Pt",
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],
"chemical_system": "F-Li-Pt",
"density": 5.110123382508605,
"density_atomic": 0.08575923078900065,
"volume": 209.88994227672868,
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"formula_full": "Li4 Pt2 F12",
"formula_reduced": "Li2PtF6",
"formula_anonymous": "AB2C6",
"energy": -86.24541771999999,
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"updated_at": "2021-11-28T01:38:29.702000Z",
"spacegroup": 14
},
{
"id": "mp-698440",
"created_at": "2022-09-04T14:47:58.708007Z",
"structure_string": "Si4 B4 H4 C12 N4 Cl8\n1.0\n10.236609 0.000000 0.000000\n0.000000 8.459422 0.000000\n0.000000 1.191877 8.848156\nSi B H C N Cl\n4 4 4 12 4 8\ndirect\n0.947217 0.347863 0.754340 Si\n0.447217 0.152137 0.245660 Si\n0.052783 0.652137 0.245660 Si\n0.552783 0.847863 0.754340 Si\n0.929656 0.414092 0.057464 B\n0.429656 0.085908 0.942536 B\n0.070344 0.585908 0.942536 B\n0.570344 0.914092 0.057464 B\n0.105714 0.328032 0.950085 H\n0.605714 0.171968 0.049915 H\n0.894286 0.671968 0.049915 H\n0.394286 0.828032 0.950085 H\n0.002712 0.441182 0.557438 C\n0.502712 0.058818 0.442562 C\n0.997288 0.558818 0.442562 C\n0.497288 0.941182 0.557438 C\n0.053931 0.284295 0.589245 C\n0.553931 0.215705 0.410755 C\n0.946069 0.715705 0.410755 C\n0.446069 0.784295 0.589245 C\n0.036438 0.167869 0.696342 C\n0.536438 0.332131 0.303658 C\n0.963562 0.832131 0.303658 C\n0.463562 0.667869 0.696342 C\n0.031033 0.407920 0.920600 N\n0.531033 0.092080 0.079400 N\n0.968967 0.592080 0.079400 N\n0.468967 0.907920 0.920600 N\n0.954587 0.262121 0.215270 Cl\n0.454587 0.237879 0.784730 Cl\n0.045413 0.737879 0.784730 Cl\n0.545413 0.762121 0.215270 Cl\n0.760552 0.414518 0.975752 Cl\n0.260552 0.085482 0.024248 Cl\n0.239448 0.585482 0.024248 Cl\n0.739448 0.914518 0.975752 Cl\n",
"nsites": 36,
"nelements": 6,
"elements": [
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"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N-Si",
"density": 1.3943715898295794,
"density_atomic": 0.046984317673745384,
"volume": 766.2131064663015,
"volume_molar": 12.817342164713706,
"formula_full": "Si4 B4 H4 C12 N4 Cl8",
"formula_reduced": "SiBHC3NCl2",
"formula_anonymous": "ABCDE2F3",
"energy": -219.34939916,
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"spacegroup": 14
},
{
"id": "mp-1245621",
"created_at": "2022-09-04T14:47:58.708288Z",
"structure_string": "Fe10 Ge4 N12\n1.0\n7.226768 1.780384 1.227454\n-2.472120 3.945807 0.000000\n-0.577717 -0.361950 9.900563\nFe Ge N\n10 4 12\ndirect\n0.212342 0.959895 0.969242 Fe\n0.787658 0.747554 0.530758 Fe\n0.787658 0.040105 0.030758 Fe\n0.212342 0.252446 0.469242 Fe\n0.099464 0.784033 0.638605 Fe\n0.900536 0.684569 0.861395 Fe\n0.900536 0.215967 0.361395 Fe\n0.099464 0.315431 0.138605 Fe\n0.000000 0.198566 0.750000 Fe\n0.000000 0.801434 0.250000 Fe\n0.566191 0.249358 0.593314 Ge\n0.433809 0.683168 0.906686 Ge\n0.433809 0.750642 0.406686 Ge\n0.566191 0.316832 0.093314 Ge\n0.854717 0.821203 0.697594 N\n0.145283 0.966486 0.802406 N\n0.145283 0.178797 0.302406 N\n0.854717 0.033514 0.197594 N\n0.127848 0.430615 0.606026 N\n0.872152 0.302768 0.893974 N\n0.872152 0.569385 0.393974 N\n0.127848 0.697232 0.106026 N\n0.324660 0.994356 0.537914 N\n0.675340 0.669697 0.962086 N\n0.675340 0.005644 0.462086 N\n0.324660 0.330303 0.037914 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Ge",
"N"
],
"chemical_system": "Fe-Ge-N",
"density": 5.1211814515435545,
"density_atomic": 0.07883786581833921,
"volume": 329.7907639954391,
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"formula_full": "Fe10 Ge4 N12",
"formula_reduced": "Fe5(GeN3)2",
"formula_anonymous": "A2B5C6",
"energy": -202.08226332,
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"updated_at": "2021-11-28T01:38:26.754000Z",
"spacegroup": 15
},
{
"id": "mp-1112609",
"created_at": "2022-09-04T14:47:58.711417Z",
"structure_string": "Cs2 In1 Cu1 Cl6\n1.0\n0.000000 5.172829 5.172829\n5.172829 0.000000 5.172829\n5.172829 5.172829 0.000000\nCs In Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Cu\n0.748263 0.251737 0.251737 Cl\n0.251737 0.251737 0.748263 Cl\n0.251737 0.748263 0.748263 Cl\n0.251737 0.748263 0.251737 Cl\n0.748263 0.251737 0.748263 Cl\n0.748263 0.748263 0.251737 Cl\n",
"nsites": 10,
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"elements": [
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"In",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cs-Cu-In",
"density": 3.9403001579398538,
"density_atomic": 0.036123151976062313,
"volume": 276.8307706544182,
"volume_molar": 16.671138675801835,
"formula_full": "Cs2 In1 Cu1 Cl6",
"formula_reduced": "Cs2InCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.67525352,
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"updated_at": "2021-11-28T01:38:25.273000Z",
"spacegroup": 225
},
{
"id": "mp-1018678",
"created_at": "2022-09-04T14:47:58.721637Z",
"structure_string": "Cs1 H1 S1 O3\n1.0\n3.419485 -3.251245 0.000000\n3.419485 3.251245 0.000000\n0.328202 0.000000 4.706990\nCs H S O\n1 1 1 3\ndirect\n0.995686 0.995686 0.995686 Cs\n0.597373 0.597373 0.597373 H\n0.439247 0.439247 0.439247 S\n0.519190 0.519190 0.140915 O\n0.140915 0.519190 0.519190 O\n0.519190 0.140915 0.519190 O\n",
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"volume": 104.66070880040837,
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"formula_full": "Cs1 H1 S1 O3",
"formula_reduced": "CsHSO3",
"formula_anonymous": "ABCD3",
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"updated_at": "2021-11-28T01:38:27.297000Z",
"spacegroup": 160
},
{
"id": "mp-1103918",
"created_at": "2022-09-04T14:47:58.732494Z",
"structure_string": "Cu2 Se2 N1 O10\n1.0\n-4.801600 -3.043395 0.000000\n4.801600 -3.043395 0.000000\n0.640817 3.043395 7.202761\nCu Se N O\n2 2 1 10\ndirect\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.791550 0.927687 0.719237 Se\n0.208450 0.072313 0.280763 Se\n0.000000 0.500000 0.500000 N\n0.007853 0.829198 0.837051 O\n0.992147 0.170802 0.162949 O\n0.679197 0.815211 0.494408 O\n0.320803 0.184789 0.505592 O\n0.499181 0.812170 0.780273 O\n0.968103 0.281092 0.780273 O\n0.500819 0.187830 0.219727 O\n0.031897 0.718908 0.219727 O\n0.626714 0.316921 0.943636 O\n0.373286 0.683079 0.056364 O\n",
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"formula_full": "Cu2 Se2 N1 O10",
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},
{
"id": "mp-859799",
"created_at": "2022-09-04T14:47:58.757062Z",
"structure_string": "Li9 Si2 Ni5 O16\n1.0\n4.903273 0.000000 0.000000\n0.873193 4.967228 0.000000\n0.879060 1.647071 10.962438\nLi Si Ni O\n9 2 5 16\ndirect\n0.740930 0.947850 0.560214 Li\n0.261150 0.812683 0.684166 Li\n0.742634 0.691982 0.814244 Li\n0.243286 0.557084 0.937059 Li\n0.756714 0.442916 0.062941 Li\n0.257366 0.308018 0.185756 Li\n0.738850 0.187317 0.315834 Li\n0.259070 0.052150 0.439786 Li\n0.500000 0.500000 0.500000 Li\n0.999165 0.382240 0.619599 Si\n0.000835 0.617760 0.380401 Si\n0.499589 0.258127 0.743144 Ni\n0.999301 0.128302 0.872961 Ni\n0.000699 0.871698 0.127039 Ni\n0.500000 0.000000 0.000000 Ni\n0.500411 0.741873 0.256856 Ni\n0.658840 0.559511 0.655702 O\n0.341781 0.182400 0.601749 O\n0.387009 0.941279 0.834362 O\n0.864676 0.085945 0.703437 O\n0.134803 0.459128 0.756342 O\n0.855719 0.795506 0.970051 O\n0.608099 0.333751 0.892033 O\n0.144281 0.204494 0.029949 O\n0.391901 0.666249 0.107967 O\n0.865197 0.540872 0.243658 O\n0.612991 0.058721 0.165638 O\n0.658219 0.817600 0.398251 O\n0.341160 0.440489 0.344298 O\n0.135324 0.914055 0.296563 O\n0.093134 0.685755 0.526354 O\n0.906866 0.314245 0.473646 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 4.155100760666397,
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"volume": 266.9975764476913,
"volume_molar": 5.02467808733393,
"formula_full": "Li9 Si2 Ni5 O16",
"formula_reduced": "Li9Si2Ni5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -199.31882823,
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"updated_at": "2021-11-28T01:38:29.762000Z",
"spacegroup": 2
},
{
"id": "mp-1197453",
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{
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{
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{
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"structure_string": "Mg1 S8 O20 F8\n1.0\n8.228063 -0.168766 0.000000\n-0.174978 7.698944 0.000000\n0.000000 0.000000 9.943530\nMg S O F\n1 8 20 8\ndirect\n0.500000 0.500000 0.411416 Mg\n0.592996 0.168540 0.639959 S\n0.407004 0.831460 0.639959 S\n0.332331 0.929722 0.129678 S\n0.803978 0.593327 0.351705 S\n0.196022 0.406673 0.351705 S\n0.927531 0.669309 0.865786 S\n0.072469 0.330691 0.865786 S\n0.667669 0.070278 0.129678 S\n0.499803 0.777348 0.527140 O\n0.360578 0.721860 0.748456 O\n0.221306 0.895288 0.235984 O\n0.651867 0.636281 0.274832 O\n0.348133 0.363719 0.274832 O\n0.894336 0.786442 0.760453 O\n0.105664 0.213558 0.760453 O\n0.778694 0.104712 0.235984 O\n0.500000 0.000000 0.206491 O\n0.000000 0.500000 0.787626 O\n0.000000 0.500000 0.309142 O\n0.500000 0.000000 0.711734 O\n0.696653 0.967917 0.014157 O\n0.500197 0.222652 0.527140 O\n0.020869 0.709780 0.982351 O\n0.260677 0.509557 0.470449 O\n0.739323 0.490443 0.470449 O\n0.303347 0.032083 0.014157 O\n0.979131 0.290220 0.982351 O\n0.639422 0.278140 0.748456 O\n0.605387 0.249641 0.078744 F\n0.239600 0.417683 0.913145 F\n0.760400 0.582317 0.913145 F\n0.139354 0.220099 0.420862 F\n0.860646 0.779901 0.420862 F\n0.394613 0.750359 0.078744 F\n0.255222 0.922001 0.584900 F\n0.744778 0.077999 0.584900 F\n",
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}