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{
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{
"id": "mp-1521222",
"created_at": "2022-09-04T14:40:28.076936Z",
"structure_string": "Ba1 Sr1 Zr4 O12\n1.0\n0.000000 4.196656 4.217999\n0.000000 -4.196656 4.217999\n8.387803 0.000000 0.000000\nBa Sr Zr O\n1 1 4 12\ndirect\n0.512763 0.512763 -0.000000 Ba\n0.984471 0.984471 0.500000 Sr\n0.492443 0.006782 0.746900 Zr\n0.492443 0.006782 0.253100 Zr\n0.006782 0.492443 0.253100 Zr\n0.006782 0.492443 0.746900 Zr\n0.733284 0.266881 0.751881 O\n0.266881 0.733284 0.751881 O\n0.266881 0.733284 0.248119 O\n0.733284 0.266881 0.248119 O\n0.761587 0.761587 0.756813 O\n0.221326 0.221326 0.713369 O\n0.221326 0.221326 0.286631 O\n0.761587 0.761587 0.243187 O\n0.491123 0.016471 -0.000000 O\n0.546071 0.986197 0.500000 O\n0.016471 0.491123 -0.000000 O\n0.986197 0.546071 0.500000 O\n",
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{
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"elements": [
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"volume": 448.33171946297864,
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"formula_full": "K4 Ti2 Si6 O18",
"formula_reduced": "K2Ti(SiO3)3",
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"spacegroup": 146
},
{
"id": "mp-1207418",
"created_at": "2022-09-04T14:40:28.087151Z",
"structure_string": "Zr4 Fe4 As4\n1.0\n3.930799 0.000000 0.000000\n0.000000 6.490784 0.000000\n0.000000 0.000000 7.267745\nZr Fe As\n4 4 4\ndirect\n0.250000 0.486748 0.188695 Zr\n0.750000 0.513252 0.811305 Zr\n0.750000 0.013252 0.688695 Zr\n0.250000 0.986748 0.311305 Zr\n0.250000 0.853343 0.937669 Fe\n0.750000 0.146657 0.062331 Fe\n0.750000 0.646657 0.437669 Fe\n0.250000 0.353343 0.562331 Fe\n0.250000 0.721536 0.613947 As\n0.750000 0.278464 0.386053 As\n0.750000 0.778464 0.113947 As\n0.250000 0.221536 0.886053 As\n",
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"density": 7.9518100814411,
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"volume": 185.42900795798107,
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"formula_full": "Zr4 Fe4 As4",
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},
{
"id": "mp-620812",
"created_at": "2022-09-04T14:40:28.121303Z",
"structure_string": "Y4 Ge10 Ru6\n1.0\n-2.897958 4.948582 6.267829\n2.897958 -4.948582 6.267829\n2.897958 4.948582 -6.267829\nY Ge Ru\n4 10 6\ndirect\n0.370077 0.138843 0.231233 Y\n0.092390 0.361157 0.731233 Y\n0.629923 0.861157 0.768767 Y\n0.907610 0.638843 0.268767 Y\n0.292801 0.042801 0.750000 Ge\n0.411382 0.587501 0.823881 Ge\n0.236381 0.912499 0.323881 Ge\n0.000000 0.750000 0.750000 Ge\n0.292801 0.542801 0.250000 Ge\n0.000000 0.250000 0.250000 Ge\n0.588618 0.412499 0.176119 Ge\n0.707199 0.457199 0.750000 Ge\n0.763619 0.087501 0.676119 Ge\n0.707199 0.957199 0.250000 Ge\n0.761008 0.352441 0.408567 Ru\n0.056127 0.147559 0.908567 Ru\n0.943873 0.852441 0.091433 Ru\n0.238992 0.647559 0.591433 Ru\n0.500000 0.750000 0.250000 Ru\n0.500000 0.250000 0.750000 Ru\n",
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"elements": [
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"formula_full": "Y4 Ge10 Ru6",
"formula_reduced": "Y2Ge5Ru3",
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"energy": -140.59511762,
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"updated_at": "2021-11-28T01:35:00.762000Z",
"spacegroup": 72
},
{
"id": "mp-31069",
"created_at": "2022-09-04T14:40:28.089956Z",
"structure_string": "P4 Pb16 O26\n1.0\n5.239094 5.456268 0.000000\n-5.239094 5.456268 0.000000\n0.000000 2.092447 14.540555\nP Pb O\n4 16 26\ndirect\n0.252518 0.747482 0.500000 P\n0.747482 0.252518 0.500000 P\n0.158887 0.158887 0.900163 P\n0.841113 0.841113 0.099837 P\n0.074478 0.545221 0.296502 Pb\n0.454779 0.925522 0.703498 Pb\n0.925522 0.454779 0.703498 Pb\n0.545221 0.074478 0.296502 Pb\n0.154287 0.675670 0.905665 Pb\n0.324330 0.845713 0.094335 Pb\n0.845713 0.324330 0.094335 Pb\n0.675670 0.154287 0.905665 Pb\n0.432481 0.432481 0.715557 Pb\n0.567519 0.567519 0.284443 Pb\n0.734304 0.734304 0.512993 Pb\n0.265696 0.265696 0.487007 Pb\n0.332696 0.332696 0.115786 Pb\n0.667304 0.667304 0.884214 Pb\n0.928023 0.928023 0.694547 Pb\n0.071977 0.071977 0.305453 Pb\n0.926071 0.263055 0.436710 O\n0.736945 0.073929 0.563290 O\n0.073929 0.736945 0.563290 O\n0.263055 0.926071 0.436710 O\n0.299378 0.299378 0.860311 O\n0.700622 0.700622 0.139689 O\n0.023345 0.779045 0.136588 O\n0.220955 0.976655 0.863412 O\n0.976655 0.220955 0.863412 O\n0.779045 0.023345 0.136588 O\n0.146247 0.146247 0.006836 O\n0.853753 0.853753 0.993164 O\n0.326600 0.609436 0.207045 O\n0.390564 0.673400 0.792955 O\n0.673400 0.390564 0.792955 O\n0.609436 0.326600 0.207045 O\n0.727219 0.727219 0.663219 O\n0.272781 0.272781 0.336781 O\n0.267921 0.588295 0.438396 O\n0.411705 0.732079 0.561604 O\n0.329687 0.046513 0.195087 O\n0.953487 0.670313 0.804913 O\n0.670313 0.953487 0.804913 O\n0.046513 0.329687 0.195087 O\n0.588295 0.267921 0.438396 O\n0.732079 0.411705 0.561604 O\n",
"nsites": 46,
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"elements": [
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],
"chemical_system": "O-P-Pb",
"density": 7.700511373068632,
"density_atomic": 0.055334369796800904,
"volume": 831.309729719908,
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"formula_full": "P4 Pb16 O26",
"formula_reduced": "P2Pb8O13",
"formula_anonymous": "A2B8C13",
"energy": -299.6828052,
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"updated_at": "2021-11-28T01:35:04.688000Z",
"spacegroup": 12
},
{
"id": "mp-13982",
"created_at": "2022-09-04T14:40:28.093834Z",
"structure_string": "Cd2 Cu4 Ge2 S8\n1.0\n6.343104 0.000000 0.000000\n0.000000 6.604929 0.000000\n0.000000 0.000000 7.762740\nCd Cu Ge S\n2 4 2 8\ndirect\n0.506962 0.843067 0.500000 Cd\n0.006962 0.156933 0.000000 Cd\n0.005648 0.671609 0.748876 Cu\n0.505648 0.328391 0.248876 Cu\n0.505648 0.328391 0.751124 Cu\n0.005648 0.671609 0.251124 Cu\n0.009168 0.177422 0.500000 Ge\n0.509168 0.822578 0.000000 Ge\n0.102007 0.844062 0.500000 S\n0.602007 0.155938 0.000000 S\n0.650878 0.205067 0.500000 S\n0.150878 0.794933 0.000000 S\n0.642345 0.654259 0.769043 S\n0.642345 0.654259 0.230957 S\n0.142345 0.345741 0.269043 S\n0.142345 0.345741 0.730957 S\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.497222096434745,
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"volume": 325.2258264618935,
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"formula_full": "Cd2 Cu4 Ge2 S8",
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},
{
"id": "mp-1220933",
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"structure_string": "Nb8 Co6 Si14\n1.0\n0.000000 8.637301 9.065338\n2.474066 0.000000 9.065338\n2.474066 8.637301 0.000000\nNb Co Si\n8 6 14\ndirect\n0.866426 0.866426 0.133574 Nb\n0.133574 0.133574 0.866426 Nb\n0.136187 0.863813 0.136187 Nb\n0.863813 0.136187 0.863813 Nb\n0.511232 0.686126 0.293947 Nb\n0.508696 0.293947 0.686126 Nb\n0.293947 0.508696 0.511232 Nb\n0.686126 0.511232 0.508696 Nb\n0.864736 0.635264 0.864736 Co\n0.635264 0.864736 0.635264 Co\n0.400525 0.099475 0.400525 Co\n0.099475 0.400525 0.099475 Co\n0.099059 0.099059 0.400941 Co\n0.400941 0.400941 0.099059 Co\n0.487452 0.012548 0.012548 Si\n0.012548 0.487452 0.487452 Si\n0.711921 0.711921 0.288079 Si\n0.288079 0.288079 0.711921 Si\n0.293247 0.706753 0.293247 Si\n0.706753 0.293247 0.706753 Si\n0.027634 0.675145 0.263814 Si\n0.033407 0.263814 0.675145 Si\n0.263814 0.033407 0.027634 Si\n0.675145 0.027634 0.033407 Si\n0.253243 0.746757 0.746757 Si\n0.746757 0.253243 0.253243 Si\n0.607965 0.607965 0.892035 Si\n0.892035 0.892035 0.607965 Si\n",
"nsites": 28,
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"volume": 387.4389977161001,
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"formula_full": "Nb8 Co6 Si14",
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{
"id": "mp-555953",
"created_at": "2022-09-04T14:40:28.110570Z",
"structure_string": "Na2 Cu2 Si4 H4 O13\n1.0\n5.268283 0.000000 0.000000\n-1.463763 6.289272 0.000000\n-0.554688 -1.986186 8.547522\nNa Cu Si H O\n2 2 4 4 13\ndirect\n0.357544 0.360936 0.199025 Na\n0.642456 0.639064 0.800975 Na\n0.797556 0.121724 0.076934 Cu\n0.202444 0.878276 0.923066 Cu\n0.526788 0.113838 0.685784 Si\n0.107294 0.331120 0.831325 Si\n0.473212 0.886162 0.314216 Si\n0.892706 0.668880 0.168675 Si\n0.159599 0.255434 0.499178 H\n0.840401 0.744566 0.500822 H\n0.924286 0.305203 0.410048 H\n0.075714 0.694797 0.589952 H\n0.097185 0.162885 0.951836 O\n0.233669 0.583425 0.913181 O\n0.691644 0.735400 0.301668 O\n0.098346 0.280942 0.398038 O\n0.901654 0.719058 0.601962 O\n0.182876 0.710561 0.269809 O\n0.766331 0.416575 0.086819 O\n0.519500 0.058320 0.204446 O\n0.817124 0.289439 0.730191 O\n0.500000 0.000000 0.500000 O\n0.480500 0.941680 0.795554 O\n0.308356 0.264600 0.698332 O\n0.902815 0.837115 0.048164 O\n",
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"formula_full": "Na2 Cu2 Si4 H4 O13",
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},
{
"id": "mp-1209883",
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"structure_string": "Nd2 Cr2 Te2 O12\n1.0\n-2.774850 -4.806180 0.000000\n-2.774850 4.806180 0.000000\n0.000000 0.000000 -8.491182\nNd Cr Te O\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Nd\n0.666667 0.333333 0.250000 Nd\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.750000 Te\n0.333333 0.666667 0.250000 Te\n0.943322 0.301068 0.880342 O\n0.056678 0.698932 0.119658 O\n0.357746 0.056678 0.880342 O\n0.357746 0.301068 0.619658 O\n0.642254 0.943322 0.119658 O\n0.642254 0.698932 0.380342 O\n0.698932 0.642254 0.880342 O\n0.698932 0.056678 0.619658 O\n0.301068 0.357746 0.119658 O\n0.301068 0.943322 0.380342 O\n0.943322 0.642254 0.619658 O\n0.056678 0.357746 0.380342 O\n",
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"volume": 226.48408448668658,
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"formula_full": "Nd2 Cr2 Te2 O12",
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{
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"created_at": "2022-09-04T14:40:28.142613Z",
"structure_string": "K4 Li4 O4\n1.0\n3.232954 -4.405321 0.000000\n3.232954 4.405321 0.000000\n0.000000 0.000000 6.499871\nK Li O\n4 4 4\ndirect\n0.824350 0.175650 0.000000 K\n0.175650 0.824350 0.000000 K\n0.324350 0.675650 0.500000 K\n0.675650 0.324350 0.500000 K\n0.125216 0.125216 0.373956 Li\n0.625216 0.625216 0.126044 Li\n0.374784 0.374784 0.873956 Li\n0.874784 0.874784 0.626044 Li\n0.330381 0.330381 0.167068 O\n0.169619 0.169619 0.667068 O\n0.669619 0.669619 0.832932 O\n0.830381 0.830381 0.332932 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Li",
"O"
],
"chemical_system": "K-Li-O",
"density": 2.2256658373704385,
"density_atomic": 0.0648140900534663,
"volume": 185.14492743940374,
"volume_molar": 9.291406783667298,
"formula_full": "K4 Li4 O4",
"formula_reduced": "KLiO",
"formula_anonymous": "ABC",
"energy": -51.57831594,
"energy_per_atom": -4.298192995,
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"total_magnetization": 5.02e-05,
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"updated_at": "2021-11-28T01:34:59.411000Z",
"spacegroup": 64
},
{
"id": "mp-1239145",
"created_at": "2022-09-04T14:40:28.161097Z",
"structure_string": "Nb4 Cr12 Cu8 S32\n1.0\n11.391727 0.000000 -0.001856\n0.000000 6.972377 0.000000\n-0.005220 0.000000 11.858793\nNb Cr Cu S\n4 12 8 32\ndirect\n0.907206 0.119207 0.180502 Nb\n0.407206 0.880793 0.180502 Nb\n0.862859 0.634428 0.828241 Nb\n0.362859 0.365572 0.828241 Nb\n0.106770 0.865436 0.692196 Cr\n0.606770 0.134564 0.692196 Cr\n0.124112 0.366088 0.330409 Cr\n0.624112 0.633912 0.330409 Cr\n0.167321 0.606252 0.938276 Cr\n0.844336 0.395199 0.458162 Cr\n0.344336 0.604801 0.458162 Cr\n0.667321 0.393748 0.938276 Cr\n0.134895 0.145817 0.981401 Cr\n0.859930 0.891357 0.485950 Cr\n0.359930 0.108643 0.485950 Cr\n0.634895 0.854183 0.981401 Cr\n0.088826 0.359315 0.667899 Cu\n0.889815 0.626004 0.190567 Cu\n0.389815 0.373996 0.190567 Cu\n0.588826 0.640685 0.667899 Cu\n0.120782 0.880832 0.339875 Cu\n0.875776 0.095043 0.823623 Cu\n0.375776 0.904957 0.823623 Cu\n0.620782 0.119168 0.339875 Cu\n0.030537 0.850323 0.885582 S\n0.972101 0.148833 0.385481 S\n0.472101 0.851167 0.385481 S\n0.530537 0.149677 0.885582 S\n0.041386 0.367638 0.136246 S\n0.967538 0.631320 0.637891 S\n0.467538 0.368680 0.637891 S\n0.541386 0.632362 0.136246 S\n0.027883 0.385140 0.867980 S\n0.981681 0.615011 0.369251 S\n0.481681 0.384989 0.369251 S\n0.527883 0.614860 0.867980 S\n0.032009 0.870281 0.150198 S\n0.966009 0.084254 0.644157 S\n0.466009 0.915746 0.644157 S\n0.532009 0.129719 0.150198 S\n0.216617 0.864126 0.519889 S\n0.779535 0.122170 0.016871 S\n0.279535 0.877830 0.016871 S\n0.716617 0.135874 0.519889 S\n0.215023 0.357860 0.512086 S\n0.785891 0.628874 0.021177 S\n0.285891 0.371126 0.021177 S\n0.715023 0.642140 0.512086 S\n0.223455 0.121819 0.786708 S\n0.767267 0.887057 0.297079 S\n0.267267 0.112943 0.297079 S\n0.723455 0.878181 0.786708 S\n0.250961 0.640475 0.766357 S\n0.759480 0.384942 0.279949 S\n0.259480 0.615058 0.279949 S\n0.750961 0.359525 0.766357 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-Nb-S",
"density": 4.460292271683184,
"density_atomic": 0.059453460728886215,
"volume": 941.91320931452,
"volume_molar": 10.129167732491757,
"formula_full": "Nb4 Cr12 Cu8 S32",
"formula_reduced": "NbCr3(CuS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -361.9586619,
"energy_per_atom": -6.463547533928571,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -345.8626619,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 33.9968967,
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"updated_at": "2021-11-28T01:35:05.212000Z",
"spacegroup": 7
},
{
"id": "mp-756408",
"created_at": "2022-09-04T14:40:28.128560Z",
"structure_string": "Li12 Mn4 O12\n1.0\n0.000000 0.000000 3.536024\n9.133742 0.000010 0.000000\n0.000010 9.134324 0.000000\nLi Mn O\n12 4 12\ndirect\n0.999999 0.173900 0.173898 Li\n0.500000 0.326104 0.673898 Li\n0.500000 0.673903 0.326110 Li\n0.000000 0.826102 0.826110 Li\n0.500000 0.093686 0.354491 Li\n0.000000 0.145511 0.593691 Li\n0.500000 0.354493 0.093692 Li\n0.000000 0.406317 0.854491 Li\n0.000000 0.593685 0.145512 Li\n0.500000 0.645515 0.906309 Li\n0.000000 0.854489 0.406309 Li\n0.499999 0.906319 0.645512 Li\n0.999986 0.614554 0.614538 Mn\n0.500003 0.885435 0.114552 Mn\n0.500008 0.114573 0.885451 Mn\n0.999999 0.385389 0.385414 Mn\n0.500000 0.101171 0.101176 O\n0.000001 0.398833 0.601176 O\n0.000002 0.601170 0.398821 O\n0.500001 0.898834 0.898821 O\n0.499999 0.112887 0.679319 O\n0.000001 0.179345 0.387133 O\n0.500001 0.320657 0.887132 O\n0.000000 0.387118 0.179317 O\n0.000002 0.612882 0.820694 O\n0.500001 0.679338 0.112870 O\n0.000000 0.820666 0.612870 O\n0.500001 0.887121 0.320694 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.786418749799267,
"density_atomic": 0.09491124605176206,
"volume": 295.01245810985927,
"volume_molar": 6.3450233881827725,
"formula_full": "Li12 Mn4 O12",
"formula_reduced": "Li3MnO3",
"formula_anonymous": "AB3C3",
"energy": -177.75796158,
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"total_magnetization": 4.2e-06,
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"updated_at": "2021-11-28T01:35:00.249000Z",
"spacegroup": 136
}
]
}