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{
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{
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{
"id": "mp-1193525",
"created_at": "2022-09-04T14:39:13.882621Z",
"structure_string": "U4 Br4 O20\n1.0\n9.361398 0.000000 0.000000\n0.000000 6.174728 0.000000\n-2.489830 0.000000 10.517476\nU Br O\n4 4 20\ndirect\n0.155855 0.871730 0.580986 U\n0.844145 0.371730 0.919014 U\n0.844145 0.128270 0.419014 U\n0.155855 0.628270 0.080986 U\n0.322871 0.095553 0.908950 Br\n0.677129 0.595553 0.591050 Br\n0.677129 0.904447 0.091050 Br\n0.322871 0.404447 0.408950 Br\n0.020119 0.145032 0.582661 O\n0.979881 0.645032 0.917339 O\n0.979881 0.854968 0.417339 O\n0.020119 0.354968 0.082661 O\n0.276990 0.028242 0.500877 O\n0.723010 0.528242 0.999123 O\n0.723010 0.971758 0.499123 O\n0.276990 0.471758 0.000877 O\n0.266690 0.551481 0.524963 O\n0.733310 0.051481 0.975037 O\n0.733310 0.448519 0.475037 O\n0.266690 0.948519 0.024963 O\n0.057912 0.708906 0.674447 O\n0.942088 0.208906 0.825553 O\n0.942088 0.291094 0.325553 O\n0.057912 0.791094 0.174447 O\n0.337183 0.938490 0.779965 O\n0.662817 0.438490 0.720035 O\n0.662817 0.061510 0.220035 O\n0.337183 0.561510 0.279965 O\n",
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"formula_full": "U4 Br4 O20",
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{
"id": "mp-1071051",
"created_at": "2022-09-04T14:39:48.462313Z",
"structure_string": "Nd1 Mg1 Cu4\n1.0\n0.000000 3.649311 3.649311\n3.649311 0.000000 3.649311\n3.649311 3.649311 0.000000\nNd Mg Cu\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Mg\n0.622830 0.622830 0.131509 Cu\n0.622830 0.131509 0.622830 Cu\n0.131509 0.622830 0.622830 Cu\n0.622830 0.622830 0.622830 Cu\n",
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{
"id": "mp-17243",
"created_at": "2022-09-04T14:39:37.545271Z",
"structure_string": "Pr6 Cu2 Sn2 Se14\n1.0\n5.354151 -9.273661 0.000000\n5.354151 9.273661 0.000000\n0.000000 0.000000 6.364927\nPr Cu Sn Se\n6 2 2 14\ndirect\n0.644834 0.864372 0.963986 Pr\n0.780461 0.644834 0.463986 Pr\n0.864372 0.219539 0.463986 Pr\n0.135628 0.780461 0.963986 Pr\n0.219539 0.355166 0.963986 Pr\n0.355166 0.135628 0.463986 Pr\n0.000000 0.000000 0.508746 Cu\n0.000000 0.000000 0.008746 Cu\n0.666667 0.333333 0.886439 Sn\n0.333333 0.666667 0.386439 Sn\n0.486952 0.572296 0.212974 Se\n0.914656 0.486952 0.712974 Se\n0.572296 0.085344 0.712974 Se\n0.427704 0.914656 0.212974 Se\n0.333333 0.666667 0.782910 Se\n0.666667 0.333333 0.282910 Se\n0.085344 0.513048 0.212974 Se\n0.513048 0.427704 0.712974 Se\n0.256228 0.099825 0.996008 Se\n0.156403 0.256228 0.496008 Se\n0.099825 0.843597 0.496008 Se\n0.900175 0.156403 0.996008 Se\n0.843597 0.743772 0.996008 Se\n0.743772 0.900175 0.496008 Se\n",
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{
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"created_at": "2022-09-04T14:39:20.510645Z",
"structure_string": "Pr2 S1 O2\n1.0\n2.010255 -3.481864 0.000000\n2.010255 3.481864 0.000000\n0.000000 0.000000 6.901282\nPr S O\n2 1 2\ndirect\n0.666667 0.333333 0.720002 Pr\n0.333333 0.666667 0.279998 Pr\n0.000000 0.000000 0.000000 S\n0.333333 0.666667 0.629461 O\n0.666667 0.333333 0.370539 O\n",
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{
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"created_at": "2022-09-04T14:39:24.568030Z",
"structure_string": "Cs3 Y1 Cl6\n1.0\n0.000000 5.932914 5.932914\n5.932914 0.000000 5.932914\n5.932914 5.932914 0.000000\nCs Y Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Y\n0.777046 0.222954 0.222954 Cl\n0.222954 0.222954 0.777046 Cl\n0.222954 0.777046 0.777046 Cl\n0.222954 0.777046 0.222954 Cl\n0.777046 0.222954 0.777046 Cl\n0.777046 0.777046 0.222954 Cl\n",
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"formula_full": "Cs3 Y1 Cl6",
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{
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"structure_string": "Mg12 P6 H6 O30\n1.0\n5.845312 -10.124377 0.000000\n5.845312 10.124377 0.000000\n0.000000 0.000000 4.872533\nMg P H O\n12 6 6 30\ndirect\n0.505924 0.859576 0.929241 Mg\n0.353652 0.494076 0.929241 Mg\n0.140424 0.646348 0.929241 Mg\n0.494076 0.353652 0.929241 Mg\n0.859576 0.505924 0.929241 Mg\n0.646348 0.140424 0.929241 Mg\n0.661387 0.828779 0.481812 Mg\n0.167391 0.338613 0.481812 Mg\n0.171221 0.832609 0.481812 Mg\n0.338613 0.167391 0.481812 Mg\n0.828779 0.661387 0.481812 Mg\n0.832609 0.171221 0.481812 Mg\n0.333333 0.666667 0.426372 P\n0.666667 0.333333 0.426372 P\n0.000000 0.349008 0.009203 P\n0.349008 0.000000 0.009203 P\n0.650992 0.650992 0.009203 P\n0.000000 0.000000 0.968749 P\n0.000000 0.503711 0.463589 H\n0.503711 0.000000 0.463589 H\n0.496289 0.496289 0.463589 H\n0.000000 0.108577 0.844545 H\n0.108577 0.000000 0.844545 H\n0.891423 0.891423 0.844545 H\n0.000000 0.762577 0.678021 O\n0.762577 0.000000 0.678021 O\n0.237423 0.237423 0.678021 O\n0.475543 0.760156 0.317229 O\n0.284613 0.524457 0.317229 O\n0.239844 0.715387 0.317229 O\n0.524457 0.284613 0.317229 O\n0.760156 0.475543 0.317229 O\n0.715387 0.239844 0.317229 O\n0.000000 0.266154 0.266570 O\n0.266154 0.000000 0.266570 O\n0.733846 0.733846 0.266570 O\n0.607420 0.735375 0.843458 O\n0.127955 0.392580 0.843458 O\n0.264625 0.872045 0.843458 O\n0.392580 0.127955 0.843458 O\n0.735375 0.607420 0.843458 O\n0.872045 0.264625 0.843458 O\n0.000000 0.471660 0.132395 O\n0.471660 0.000000 0.132395 O\n0.528340 0.528340 0.132395 O\n0.333333 0.666667 0.749490 O\n0.666667 0.333333 0.749490 O\n0.000000 0.709223 0.963661 O\n0.709223 0.000000 0.963661 O\n0.290777 0.290777 0.963661 O\n0.000000 0.535306 0.649216 O\n0.535306 0.000000 0.649216 O\n0.464694 0.464694 0.649216 O\n0.000000 0.000000 0.279772 O\n",
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"formula_full": "Mg12 P6 H6 O30",
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{
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"structure_string": "Nb2 Tc1 Ni1\n1.0\n-4.670366 6.442851 9.372983\n4.670366 -6.442851 9.372983\n4.670366 6.442851 -9.372983\nNb Tc Ni\n2 1 1\ndirect\n0.000000 0.254978 0.254978 Nb\n0.000000 0.745022 0.745022 Nb\n0.000000 0.500000 0.500000 Tc\n0.000000 0.000000 0.000000 Ni\n",
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{
"id": "mp-534935",
"created_at": "2022-09-04T14:39:35.477810Z",
"structure_string": "Sr3 Pr10 Al12 Si18 N36 O18\n1.0\n9.559613 6.762519 0.000000\n-9.559613 6.762519 0.000000\n0.000000 6.746044 9.570612\nSr Pr Al Si N O\n3 10 12 18 36 18\ndirect\n0.999069 0.999069 0.000850 Sr\n0.000363 0.575351 0.679913 Sr\n0.575351 0.000363 0.679913 Sr\n0.674675 0.674675 0.748077 Pr\n0.575645 0.323865 0.998678 Pr\n0.675690 0.249531 0.329676 Pr\n0.750464 0.426204 0.578295 Pr\n0.324219 0.998517 0.424928 Pr\n0.998517 0.324219 0.424928 Pr\n0.426204 0.750464 0.578295 Pr\n0.323865 0.575645 0.998678 Pr\n0.249531 0.675690 0.329676 Pr\n0.423773 0.423773 0.251957 Pr\n0.162484 0.162484 0.590732 Al\n0.754212 0.754212 0.407829 Al\n0.408675 0.161824 0.837365 Al\n0.999546 0.837178 0.754125 Al\n0.752801 0.589950 0.246829 Al\n0.246374 0.000420 0.162721 Al\n0.837765 0.246484 0.999602 Al\n0.161824 0.408675 0.837365 Al\n0.000420 0.246374 0.162721 Al\n0.246484 0.837765 0.999602 Al\n0.589950 0.752801 0.246829 Al\n0.837178 0.999546 0.754125 Al\n0.300116 0.300116 0.999855 Si\n0.160603 0.160603 0.300935 Si\n0.461190 0.461190 0.699054 Si\n0.698816 0.698816 0.000337 Si\n0.460761 0.300546 0.538846 Si\n0.999898 0.839227 0.462192 Si\n0.698377 0.157963 0.840782 Si\n0.838803 0.537825 0.001448 Si\n0.999582 0.299951 0.699870 Si\n0.299951 0.999582 0.699870 Si\n0.000954 0.701542 0.299134 Si\n0.157963 0.698377 0.840782 Si\n0.000519 0.538801 0.161024 Si\n0.538801 0.000519 0.161024 Si\n0.300546 0.460761 0.538846 Si\n0.701542 0.000954 0.299134 Si\n0.537825 0.838803 0.001448 Si\n0.839227 0.999898 0.462192 Si\n0.477296 0.327246 0.672563 N\n0.311097 0.157206 0.999996 N\n0.694259 0.548605 0.001416 N\n0.000019 0.697350 0.448096 N\n0.448323 0.145702 0.549790 N\n0.149801 0.000362 0.327381 N\n0.305488 0.999756 0.844828 N\n0.672116 0.149902 0.000541 N\n0.852647 0.300546 0.696169 N\n0.157025 0.000290 0.688486 N\n0.847277 0.690744 0.308127 N\n0.849163 0.520245 0.152224 N\n0.997841 0.674224 0.855920 N\n0.145702 0.448323 0.549790 N\n0.999756 0.305488 0.844828 N\n0.844879 0.153758 0.155600 N\n0.004148 0.553403 0.302343 N\n0.300546 0.852647 0.696169 N\n0.149902 0.672116 0.000541 N\n0.153758 0.844879 0.155600 N\n0.553403 0.004148 0.302343 N\n0.157206 0.311097 0.999996 N\n0.000362 0.149801 0.327381 N\n0.327246 0.477296 0.672563 N\n0.697350 0.000019 0.448096 N\n0.000290 0.157025 0.688486 N\n0.690744 0.847277 0.308127 N\n0.304315 0.304315 0.145356 N\n0.448515 0.448515 0.854876 N\n0.520245 0.849163 0.152224 N\n0.674224 0.997841 0.855920 N\n0.548605 0.694259 0.001416 N\n0.850176 0.850176 0.476647 N\n0.326987 0.326987 0.523451 N\n0.687407 0.687407 0.154584 N\n0.842055 0.842055 0.847857 N\n0.188997 0.188997 0.421282 O\n0.609677 0.609677 0.576199 O\n0.576677 0.185881 0.814025 O\n0.498053 0.249867 0.251130 O\n0.734598 0.493892 0.754958 O\n0.000725 0.816731 0.608904 O\n0.608171 0.422545 0.389926 O\n0.811649 0.389462 0.000580 O\n0.390653 0.001676 0.187238 O\n0.266066 0.759364 0.487841 O\n0.759364 0.266066 0.487841 O\n0.001676 0.390653 0.187238 O\n0.185881 0.576677 0.814025 O\n0.422545 0.608171 0.389926 O\n0.389463 0.811649 0.000580 O\n0.249867 0.498053 0.251130 O\n0.493892 0.734598 0.754958 O\n0.816732 0.000725 0.608904 O\n",
"nsites": 97,
"nelements": 6,
"elements": [
"Sr",
"Pr",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Pr-Si-Sr",
"density": 4.419632802076008,
"density_atomic": 0.0783886561410724,
"volume": 1237.423943401117,
"volume_molar": 7.682413574181237,
"formula_full": "Sr3 Pr10 Al12 Si18 N36 O18",
"formula_reduced": "Sr3Pr10Al12Si18(N2O)18",
"formula_anonymous": "A3B10C12D18E18F36",
"energy": -788.82501983,
"energy_per_atom": -8.13221669927835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -763.46301983,
"band_gap": 2.9111,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.893000Z",
"spacegroup": 8
},
{
"id": "mp-1247535",
"created_at": "2022-09-04T14:39:37.972372Z",
"structure_string": "Ca10 Zn2 N8\n1.0\n7.821096 0.000000 0.000000\n0.000000 7.524103 0.000000\n0.000000 0.000000 5.902400\nCa Zn N\n10 2 8\ndirect\n0.547122 0.505647 0.243974 Ca\n0.952878 0.505647 0.243974 Ca\n0.547122 0.994353 0.243974 Ca\n0.952878 0.994353 0.243974 Ca\n0.452878 0.494353 0.756026 Ca\n0.047122 0.494353 0.756026 Ca\n0.452878 0.005647 0.756026 Ca\n0.047122 0.005647 0.756026 Ca\n0.750000 0.750000 0.698003 Ca\n0.250000 0.250000 0.301997 Ca\n0.750000 0.250000 0.710335 Zn\n0.250000 0.750000 0.289665 Zn\n0.750000 0.009518 0.921640 N\n0.750000 0.490482 0.921640 N\n0.250000 0.990482 0.078360 N\n0.250000 0.509518 0.078360 N\n0.491676 0.750000 0.490379 N\n0.008324 0.750000 0.490379 N\n0.508324 0.250000 0.509621 N\n0.991676 0.250000 0.509621 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"N"
],
"chemical_system": "Ca-N-Zn",
"density": 3.0771521036601754,
"density_atomic": 0.05758097428663464,
"volume": 347.3369502301437,
"volume_molar": 10.458560027175198,
"formula_full": "Ca10 Zn2 N8",
"formula_reduced": "Ca5ZnN4",
"formula_anonymous": "AB4C5",
"energy": -103.55750687,
"energy_per_atom": -5.1778753435,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -100.66950687,
"band_gap": 0.8740000000000001,
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"is_magnetic": false,
"total_magnetization": 0.0008994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.894000Z",
"spacegroup": 59
},
{
"id": "mp-1102412",
"created_at": "2022-09-04T14:39:21.552657Z",
"structure_string": "Cr4 O8\n1.0\n-4.320162 0.000056 0.000961\n0.001122 0.000097 -5.022595\n0.000072 -5.502802 0.000105\nCr O\n4 8\ndirect\n0.499994 0.249988 0.644906 Cr\n0.000038 0.750015 0.855066 Cr\n0.499975 0.750009 0.355212 Cr\n0.999995 0.249987 0.144828 Cr\n0.763263 0.083763 0.883710 O\n0.736847 0.583781 0.616427 O\n0.263176 0.916208 0.616416 O\n0.236767 0.416238 0.883705 O\n0.236443 0.916129 0.116162 O\n0.263447 0.416087 0.383689 O\n0.736524 0.083927 0.383700 O\n0.763531 0.583869 0.116179 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cr-O",
"density": 4.672506874490755,
"density_atomic": 0.10050072365098968,
"volume": 119.40212531874471,
"volume_molar": 5.992136714272005,
"formula_full": "Cr4 O8",
"formula_reduced": "CrO2",
"formula_anonymous": "AB2",
"energy": -102.43514667000002,
"energy_per_atom": -8.536262222500001,
"energy_above_hull": null,
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"energy_uncorrected": -88.94314667,
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"updated_at": "2021-11-28T01:34:23.894000Z",
"spacegroup": 60
}
]
}