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{
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{
"id": "mp-1209936",
"created_at": "2022-09-04T14:48:07.458523Z",
"structure_string": "Nd4 Ni2 Pt2 O12\n1.0\n5.799690 0.000000 0.000000\n0.000000 5.479871 0.000000\n0.000000 5.472887 7.860904\nNd Ni Pt O\n4 2 2 12\ndirect\n0.432196 0.232173 0.749027 Nd\n0.567804 0.767827 0.250973 Nd\n0.932196 0.767827 0.750973 Nd\n0.067804 0.232173 0.249027 Nd\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.032999 0.353756 0.750691 O\n0.967001 0.646244 0.249309 O\n0.532999 0.646244 0.749309 O\n0.467001 0.353756 0.250691 O\n0.703014 0.862373 0.946000 O\n0.296986 0.137627 0.054000 O\n0.203014 0.137627 0.554000 O\n0.796986 0.862373 0.446000 O\n0.197667 0.749269 0.947549 O\n0.802333 0.250731 0.052451 O\n0.697667 0.250731 0.552451 O\n0.302333 0.749269 0.447549 O\n",
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"density": 8.484526605102698,
"density_atomic": 0.08005388029030075,
"volume": 249.83173741826954,
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"formula_full": "Nd4 Ni2 Pt2 O12",
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"spacegroup": 14
},
{
"id": "mp-1095120",
"created_at": "2022-09-04T14:48:07.459086Z",
"structure_string": "Pr3 Pd3 Pb3\n1.0\n3.953935 -6.848417 0.000000\n3.953935 6.848417 0.000000\n0.000000 0.000000 4.155986\nPr Pd Pb\n3 3 3\ndirect\n0.410117 0.410117 0.500000 Pr\n0.589883 0.000000 0.500000 Pr\n0.000000 0.589883 0.500000 Pr\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.744256 0.744256 0.000000 Pb\n0.255744 0.000000 0.000000 Pb\n0.000000 0.255744 0.000000 Pb\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Pr",
"Pd",
"Pb"
],
"chemical_system": "Pb-Pd-Pr",
"density": 10.060205819707452,
"density_atomic": 0.03998699014798285,
"volume": 225.0732042270005,
"volume_molar": 15.060250190658046,
"formula_full": "Pr3 Pd3 Pb3",
"formula_reduced": "PrPdPb",
"formula_anonymous": "ABC",
"energy": -47.50566875,
"energy_per_atom": -5.278407638888889,
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"energy_uncorrected": -47.50566875,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:31.453000Z",
"spacegroup": 189
},
{
"id": "mp-1206308",
"created_at": "2022-09-04T14:48:07.463941Z",
"structure_string": "Si2 Ir4\n1.0\n2.097202 -3.632460 0.000000\n2.097202 3.632460 0.000000\n0.000000 0.000000 5.505188\nSi Ir\n2 4\ndirect\n0.333333 0.666667 0.250000 Si\n0.666667 0.333333 0.750000 Si\n0.333333 0.666667 0.750000 Ir\n0.666667 0.333333 0.250000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Si",
"Ir"
],
"chemical_system": "Ir-Si",
"density": 16.333540050556905,
"density_atomic": 0.07153325648427042,
"volume": 83.87707053878292,
"volume_molar": 8.418658755349997,
"formula_full": "Si2 Ir4",
"formula_reduced": "SiIr2",
"formula_anonymous": "AB2",
"energy": -48.19278321,
"energy_per_atom": -8.032130535,
"energy_above_hull": null,
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"energy_uncorrected": -48.19278321,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.652000Z",
"spacegroup": 194
},
{
"id": "mp-779165",
"created_at": "2022-09-04T14:48:07.465782Z",
"structure_string": "Li8 Mn4 F20\n1.0\n6.067712 0.000000 0.000000\n0.000000 7.440894 0.000000\n0.000000 0.000000 8.517207\nLi Mn F\n8 4 20\ndirect\n0.243921 0.077673 0.368758 Li\n0.756026 0.079642 0.363022 Li\n0.756026 0.420358 0.863022 Li\n0.243921 0.422327 0.868758 Li\n0.743921 0.577673 0.131242 Li\n0.256026 0.579642 0.136978 Li\n0.256026 0.920358 0.636978 Li\n0.743921 0.922327 0.631242 Li\n0.007556 0.982514 0.004477 Mn\n0.007556 0.517486 0.504477 Mn\n0.507556 0.482514 0.495523 Mn\n0.507556 0.017486 0.995523 Mn\n0.000775 0.996336 0.508693 F\n0.505565 0.913185 0.797764 F\n0.272458 0.840877 0.074408 F\n0.742175 0.839596 0.071838 F\n0.010314 0.874135 0.810440 F\n0.010314 0.625865 0.310440 F\n0.742175 0.660404 0.571838 F\n0.272458 0.659123 0.574408 F\n0.505565 0.586815 0.297764 F\n0.000775 0.503664 0.008693 F\n0.500775 0.496336 0.991307 F\n0.005565 0.413185 0.702236 F\n0.772458 0.340877 0.425592 F\n0.242175 0.339596 0.428162 F\n0.510314 0.374135 0.689560 F\n0.510314 0.125865 0.189560 F\n0.242175 0.160404 0.928162 F\n0.772458 0.159123 0.925592 F\n0.005565 0.086815 0.202236 F\n0.500775 0.003664 0.491307 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.8294868765203502,
"density_atomic": 0.0832152072361353,
"volume": 384.54509773911064,
"volume_molar": 7.236827209852757,
"formula_full": "Li8 Mn4 F20",
"formula_reduced": "Li2MnF5",
"formula_anonymous": "AB2C5",
"energy": -184.11915209,
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"energy_uncorrected": -168.20715209,
"band_gap": 1.0269,
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"updated_at": "2021-11-28T01:38:22.576000Z",
"spacegroup": 33
},
{
"id": "mp-1303299",
"created_at": "2022-09-04T14:48:07.465971Z",
"structure_string": "Li6 Co8 O16\n1.0\n2.959447 5.013911 -0.016763\n-2.956093 -1.706730 9.826845\n5.813952 0.060519 -0.018381\nLi Co O\n6 8 16\ndirect\n0.499717 0.001778 0.996968 Li\n0.000280 0.498217 0.503031 Li\n0.996709 0.002372 0.499075 Li\n0.503287 0.497620 0.000921 Li\n0.503670 0.005461 0.502470 Li\n0.996330 0.494541 0.997531 Li\n0.250000 0.750000 0.250000 Co\n0.750000 0.250000 0.750000 Co\n0.750000 0.250000 0.250000 Co\n0.250000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.750000 Co\n0.750000 0.750000 0.250000 Co\n0.378438 0.136550 0.378609 O\n0.890234 0.634569 0.887751 O\n0.121562 0.363451 0.121391 O\n0.609767 0.865433 0.612250 O\n0.874894 0.141142 0.390993 O\n0.385263 0.646269 0.895718 O\n0.108883 0.358814 0.625604 O\n0.607370 0.854367 0.113042 O\n0.872344 0.141386 0.873087 O\n0.366721 0.642364 0.365218 O\n0.627656 0.358615 0.626914 O\n0.133280 0.857637 0.134782 O\n0.391118 0.141187 0.874397 O\n0.892630 0.645634 0.386959 O\n0.625107 0.358859 0.109007 O\n0.114738 0.853733 0.604282 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.491287359034782,
"density_atomic": 0.1055016087037265,
"volume": 284.3558536083284,
"volume_molar": 5.708103254531025,
"formula_full": "Li6 Co8 O16",
"formula_reduced": "Li3(CoO2)4",
"formula_anonymous": "A3B4C8",
"energy": -192.8225547,
"energy_per_atom": -6.42741849,
"energy_above_hull": null,
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"energy_uncorrected": -168.7265547,
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"updated_at": "2021-11-28T01:38:30.766000Z",
"spacegroup": 12
},
{
"id": "mp-14577",
"created_at": "2022-09-04T14:48:07.467156Z",
"structure_string": "Rb16 Ta8 S44\n1.0\n7.843736 0.000000 0.000000\n0.000000 13.860151 0.000000\n0.000000 0.000000 18.669585\nRb Ta S\n16 8 44\ndirect\n0.813852 0.085479 0.026873 Rb\n0.186148 0.914521 0.526873 Rb\n0.186148 0.585479 0.026873 Rb\n0.813852 0.414521 0.526873 Rb\n0.330716 0.269059 0.126748 Rb\n0.669284 0.730941 0.626748 Rb\n0.669284 0.769059 0.126748 Rb\n0.210283 0.539663 0.728703 Rb\n0.795290 0.786166 0.378932 Rb\n0.204710 0.213834 0.878932 Rb\n0.204710 0.286166 0.378932 Rb\n0.795290 0.713834 0.878932 Rb\n0.330716 0.230941 0.626748 Rb\n0.789717 0.039663 0.728703 Rb\n0.789717 0.460337 0.228703 Rb\n0.210283 0.960337 0.228703 Rb\n0.741245 0.437024 0.970600 Ta\n0.258755 0.562976 0.470600 Ta\n0.258755 0.937024 0.970600 Ta\n0.741245 0.062976 0.470600 Ta\n0.794667 0.380113 0.789716 Ta\n0.205333 0.619887 0.289716 Ta\n0.205333 0.880113 0.789716 Ta\n0.794667 0.119887 0.289716 Ta\n0.748170 0.576607 0.032879 S\n0.251830 0.423393 0.532879 S\n0.251830 0.076607 0.032879 S\n0.748170 0.923393 0.532879 S\n0.542264 0.477995 0.871173 S\n0.457736 0.522005 0.371173 S\n0.457736 0.977995 0.871173 S\n0.542264 0.022005 0.371173 S\n0.014249 0.184002 0.227647 S\n0.985751 0.815998 0.727647 S\n0.985751 0.684002 0.227647 S\n0.014249 0.315998 0.727647 S\n0.601990 0.257955 0.307092 S\n0.398010 0.742045 0.807092 S\n0.398010 0.757955 0.307092 S\n0.601990 0.242045 0.807092 S\n0.772590 0.236461 0.391585 S\n0.251257 0.038968 0.734033 S\n0.227410 0.736461 0.391585 S\n0.772590 0.263539 0.891585 S\n0.962715 0.023682 0.378685 S\n0.037285 0.976318 0.878685 S\n0.037285 0.523682 0.378685 S\n0.962715 0.476318 0.878685 S\n0.604281 0.071187 0.187613 S\n0.395719 0.928813 0.687613 S\n0.395719 0.571187 0.187613 S\n0.604281 0.428813 0.687613 S\n0.748743 0.961032 0.234033 S\n0.739420 0.322880 0.075055 S\n0.251257 0.461032 0.234033 S\n0.748743 0.538968 0.734033 S\n0.435498 0.098326 0.456705 S\n0.564502 0.901674 0.956705 S\n0.564502 0.598326 0.456705 S\n0.435498 0.401674 0.956705 S\n0.973775 0.159210 0.524059 S\n0.026225 0.840790 0.024059 S\n0.026225 0.659210 0.524059 S\n0.973775 0.340790 0.024059 S\n0.739420 0.177120 0.575055 S\n0.260580 0.822880 0.075055 S\n0.260580 0.677120 0.575055 S\n0.227410 0.763539 0.891585 S\n",
"nsites": 68,
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],
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"density": 3.457367780213574,
"density_atomic": 0.03350297078980994,
"volume": 2029.6707544717933,
"volume_molar": 17.974945558653733,
"formula_full": "Rb16 Ta8 S44",
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"formula_anonymous": "A2B4C11",
"energy": -378.19837302,
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"updated_at": "2021-11-28T01:38:30.324000Z",
"spacegroup": 29
},
{
"id": "mp-1178468",
"created_at": "2022-09-04T14:48:07.472068Z",
"structure_string": "Fe10 O5 F15\n1.0\n3.143509 0.000000 0.000000\n0.000000 4.839060 0.000000\n0.000000 0.414355 24.030328\nFe O F\n10 5 15\ndirect\n0.000000 0.964391 0.004917 Fe\n0.000000 0.018498 0.801166 Fe\n0.000000 0.980671 0.605421 Fe\n0.000000 0.974813 0.405618 Fe\n0.000000 0.972138 0.205621 Fe\n0.500000 0.468913 0.893893 Fe\n0.500000 0.523013 0.697753 Fe\n0.500000 0.513928 0.498125 Fe\n0.500000 0.510764 0.298162 Fe\n0.500000 0.505368 0.097950 Fe\n0.500000 0.820462 0.638139 O\n0.500000 0.812769 0.437972 O\n0.500000 0.801173 0.036560 O\n0.500000 0.810053 0.237683 O\n0.000000 0.306230 0.863826 O\n0.500000 0.799807 0.845130 F\n0.000000 0.692704 0.939423 F\n0.000000 0.714322 0.541556 F\n0.000000 0.712291 0.341246 F\n0.000000 0.710852 0.140469 F\n0.000000 0.709379 0.744657 F\n0.000000 0.304607 0.655879 F\n0.000000 0.294549 0.256660 F\n0.000000 0.284747 0.057058 F\n0.000000 0.297394 0.456771 F\n0.500000 0.193923 0.961795 F\n0.500000 0.214088 0.757622 F\n0.500000 0.197924 0.559320 F\n0.500000 0.195842 0.359791 F\n0.500000 0.194384 0.159817 F\n",
"nsites": 30,
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"elements": [
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"O",
"F"
],
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"density": 4.194830274584725,
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"volume": 365.5404261510072,
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"formula_full": "Fe10 O5 F15",
"formula_reduced": "Fe2OF3",
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"energy": -206.8536445,
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"spacegroup": 6
},
{
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{
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{
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{
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}