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{
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"structure_string": "Fe8 O12\n1.0\n5.003533 -0.000000 0.000000\n0.000000 5.101607 0.000000\n-0.000000 -0.000000 7.445311\nFe O\n8 12\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.998761 0.530799 0.750000 Fe\n0.498761 0.969202 0.250000 Fe\n0.001238 0.469202 0.250000 Fe\n0.501238 0.030799 0.750000 Fe\n0.132527 0.918860 0.750000 O\n0.632527 0.581141 0.250000 O\n0.330294 0.181569 0.430118 O\n0.830293 0.318431 0.930118 O\n0.669706 0.818432 0.569882 O\n0.669706 0.818432 0.930118 O\n0.330294 0.181569 0.069882 O\n0.830293 0.318431 0.569882 O\n0.367473 0.418859 0.750000 O\n0.169706 0.681569 0.430118 O\n0.169706 0.681569 0.069882 O\n0.867472 0.081141 0.250000 O\n",
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{
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"updated_at": "2022-09-04T14:38:26.496999Z",
"structure_string": "Tb4 Mn4 O12\n1.0\n5.287070 -0.000000 0.000000\n0.000000 5.647264 0.000000\n-0.000000 -0.000000 7.587292\nTb Mn O\n4 4 12\ndirect\n0.518449 0.572173 0.250000 Tb\n0.981551 0.072173 0.250000 Tb\n0.481551 0.427827 0.750000 Tb\n0.018449 0.927826 0.750000 Tb\n-0.000000 0.500000 -0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.303098 0.693500 0.553326 O\n0.196902 0.193500 0.946673 O\n0.303098 0.693500 0.946673 O\n0.196902 0.193500 0.553326 O\n0.696902 0.306499 0.446674 O\n0.104784 0.467521 0.250000 O\n0.895216 0.532479 0.750000 O\n0.604784 0.032479 0.750000 O\n0.803098 0.806499 0.446674 O\n0.395216 0.967520 0.250000 O\n0.803098 0.806499 0.053326 O\n0.696902 0.306499 0.053326 O\n",
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{
"id": "jvasp-112324",
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"updated_at": "2022-09-04T14:38:26.567490Z",
"structure_string": "Mg4 Fe4 B4 O16\n1.0\n3.003601 -0.000000 0.000000\n0.000000 9.085249 0.000000\n-0.000000 -0.000000 9.310361\nMg Fe B O\n4 4 4 16\ndirect\n0.250000 0.607734 0.178048 Mg\n0.750000 0.392266 0.821952 Mg\n0.750000 0.892266 0.678048 Mg\n0.250000 0.107734 0.321952 Mg\n0.250000 0.613444 0.555599 Fe\n0.750000 0.386557 0.444401 Fe\n0.750000 0.886557 0.055599 Fe\n0.250000 0.113444 0.944401 Fe\n0.250000 0.169323 0.634481 B\n0.750000 0.830677 0.365519 B\n0.750000 0.330677 0.134481 B\n0.250000 0.669323 0.865518 B\n0.750000 0.477088 0.125528 O\n0.250000 0.522912 0.874472 O\n0.250000 0.505032 0.384106 O\n0.750000 0.494968 0.615894 O\n0.750000 0.994968 0.884106 O\n0.250000 0.005032 0.115894 O\n0.250000 0.241950 0.765799 O\n0.750000 0.247069 0.004856 O\n0.750000 0.258050 0.265799 O\n0.250000 0.741950 0.734201 O\n0.250000 0.252931 0.504856 O\n0.750000 0.747069 0.495144 O\n0.750000 0.977088 0.374472 O\n0.250000 0.752931 -0.004856 O\n0.750000 0.758050 0.234201 O\n0.250000 0.022912 0.625528 O\n",
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{
"id": "jvasp-112305",
"created_at": "2022-09-04T14:38:26.612710Z",
"updated_at": "2022-09-04T14:38:26.612727Z",
"structure_string": "Pr8 P8 S8\n1.0\n5.559003 0.000000 0.000000\n0.000000 5.618626 0.000000\n0.000000 -0.000000 17.298772\nPr P S\n8 8 8\ndirect\n0.250000 0.482068 0.362696 Pr\n0.250000 0.982068 0.137304 Pr\n0.750000 0.517933 0.637304 Pr\n0.750000 0.017932 0.862696 Pr\n0.250000 0.018130 0.647848 Pr\n0.250000 0.518130 0.852152 Pr\n0.750000 0.981871 0.352152 Pr\n0.750000 0.481871 0.147848 Pr\n0.043465 0.802964 0.502652 P\n0.456535 0.302963 0.997348 P\n0.543465 0.197037 0.497348 P\n0.956534 0.697037 0.002652 P\n0.956534 0.197037 0.497348 P\n0.543465 0.697037 0.002652 P\n0.456535 0.802964 0.502652 P\n0.043465 0.302963 0.997348 P\n0.250000 0.483324 0.189508 S\n0.250000 0.983324 0.310492 S\n0.750000 0.516677 0.810492 S\n0.750000 0.016676 0.689508 S\n0.250000 0.014201 0.817407 S\n0.250000 0.514201 0.682592 S\n0.750000 0.985800 0.182593 S\n0.750000 0.485800 0.317407 S\n",
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{
"id": "jvasp-112331",
"created_at": "2022-09-04T14:38:26.649646Z",
"updated_at": "2022-09-04T14:38:26.649667Z",
"structure_string": "Er4 Zn4 Rh4\n1.0\n3.984211 0.000000 0.000000\n0.000000 6.884303 0.000000\n0.000000 -0.000000 8.074660\nEr Zn Rh\n4 4 4\ndirect\n0.250000 0.540988 0.183024 Er\n0.750000 0.459012 0.816976 Er\n0.750000 0.959011 0.683024 Er\n0.250000 0.040988 0.316976 Er\n0.250000 0.635870 0.564203 Zn\n0.750000 0.364129 0.435797 Zn\n0.750000 0.864129 0.064203 Zn\n0.250000 0.135871 0.935797 Zn\n0.250000 0.751967 0.876271 Rh\n0.750000 0.248032 0.123729 Rh\n0.750000 0.748032 0.376271 Rh\n0.250000 0.251968 0.623729 Rh\n",
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"volume": 221.4759389046074,
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},
{
"id": "jvasp-36133",
"created_at": "2022-09-04T14:38:26.713637Z",
"updated_at": "2022-09-04T14:38:26.713659Z",
"structure_string": "Sn4 P4 O16 F4\n1.0\n6.450310 0.000000 0.000000\n0.000000 7.196389 0.000000\n0.000000 0.000000 7.809678\nSn P O F\n4 4 16 4\ndirect\n0.750000 0.252137 0.876256 Sn\n0.750000 0.247863 0.376256 Sn\n0.250000 0.747863 0.123744 Sn\n0.250000 0.752137 0.623744 Sn\n0.750000 0.865364 0.125208 P\n0.750000 0.634636 0.625208 P\n0.250000 0.134636 0.874793 P\n0.250000 0.365364 0.374792 P\n0.250000 0.484355 0.211010 O\n0.250000 0.015646 0.711010 O\n0.750000 0.515646 0.788990 O\n0.750000 0.984355 0.288990 O\n0.938833 0.765825 0.624881 O\n0.561167 0.734175 0.124881 O\n0.438833 0.234175 0.375119 O\n0.061167 0.265825 0.875120 O\n0.561167 0.765825 0.624881 O\n0.438833 0.265825 0.875120 O\n0.938833 0.734175 0.124881 O\n0.250000 0.485278 0.539381 O\n0.250000 0.014722 0.039380 O\n0.750000 0.514722 0.460620 O\n0.750000 0.985278 0.960620 O\n0.061167 0.234175 0.375119 O\n0.250000 0.649623 0.873657 F\n0.750000 0.350377 0.126343 F\n0.750000 0.149623 0.626343 F\n0.250000 0.850377 0.373657 F\n",
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{
"id": "jvasp-112312",
"created_at": "2022-09-04T14:38:26.964131Z",
"updated_at": "2022-09-04T14:38:26.964155Z",
"structure_string": "Tb8 S12\n1.0\n3.902033 -0.000000 0.000000\n0.000000 7.318159 0.000000\n-0.000000 -0.000000 15.228795\nTb S\n8 12\ndirect\n0.250000 0.766415 0.457037 Tb\n0.250000 0.266415 0.042963 Tb\n0.749999 0.233585 0.542963 Tb\n0.749999 0.733585 0.957037 Tb\n0.250000 0.140703 0.795706 Tb\n0.250000 0.640703 0.704294 Tb\n0.749999 0.859297 0.204294 Tb\n0.749999 0.359297 0.295706 Tb\n0.250000 0.876308 0.067421 S\n0.250000 0.376308 0.432579 S\n0.749999 0.349997 0.718417 S\n0.749999 0.849997 0.781583 S\n0.250000 0.650003 0.281583 S\n0.250000 0.508726 0.891713 S\n0.749999 0.491274 0.108286 S\n0.749999 0.991274 0.391713 S\n0.749999 0.623692 0.567420 S\n0.250000 0.008726 0.608286 S\n0.250000 0.150003 0.218417 S\n0.749999 0.123692 0.932579 S\n",
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"density": 6.324104650116453,
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"volume": 434.8688696636815,
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"formula_full": "Tb8 S12",
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{
"id": "jvasp-21788",
"created_at": "2022-09-04T14:38:27.099264Z",
"updated_at": "2022-09-04T14:38:27.099282Z",
"structure_string": "Ba4 Be4 F16\n1.0\n5.312117 -0.000000 0.000000\n0.000000 7.088717 0.000000\n0.000000 0.000000 8.944869\nBa Be F\n4 4 16\ndirect\n0.250000 0.155320 0.186583 Ba\n0.750000 0.844680 0.813417 Ba\n0.750000 0.655321 0.313417 Ba\n0.250000 0.344680 0.686583 Ba\n0.250000 0.807457 0.555153 Be\n0.250000 0.692543 0.055153 Be\n0.750000 0.307457 0.944847 Be\n0.750000 0.192543 0.444847 Be\n0.488196 0.678764 0.579725 F\n0.988196 0.321237 0.420275 F\n0.250000 0.537495 0.178447 F\n0.750000 0.462505 0.821553 F\n0.750000 0.037495 0.321553 F\n0.250000 0.962505 0.678447 F\n0.250000 0.623025 0.890692 F\n0.988196 0.178764 0.920275 F\n0.750000 0.123024 0.609308 F\n0.250000 0.876976 0.390692 F\n0.011805 0.821237 0.079725 F\n0.511805 0.321237 0.420275 F\n0.011805 0.678764 0.579725 F\n0.488196 0.821237 0.079725 F\n0.750000 0.376976 0.109308 F\n0.511805 0.178764 0.920275 F\n",
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"elements": [
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"formula_full": "Ba4 Be4 F16",
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{
"id": "jvasp-22941",
"created_at": "2022-09-04T14:38:27.144167Z",
"updated_at": "2022-09-04T14:38:27.144185Z",
"structure_string": "Rb12 Sb4 Se16\n1.0\n9.867333 0.000000 0.000000\n-0.000000 10.243874 0.000000\n0.000000 0.000000 11.466230\nRb Sb Se\n12 4 16\ndirect\n0.937618 0.305150 0.955316 Rb\n0.437618 0.194850 0.955316 Rb\n0.562382 0.805150 0.455316 Rb\n0.062382 0.694850 0.044684 Rb\n0.139526 0.912312 0.750000 Rb\n0.639526 0.587687 0.750000 Rb\n0.360474 0.412312 0.250000 Rb\n0.860474 0.087687 0.250000 Rb\n0.062382 0.694850 0.455316 Rb\n0.437618 0.194850 0.544684 Rb\n0.562382 0.805150 0.044684 Rb\n0.937618 0.305150 0.544684 Rb\n0.723231 0.022035 0.750000 Sb\n0.223231 0.477964 0.750000 Sb\n0.776769 0.522035 0.250000 Sb\n0.276769 0.977964 0.250000 Sb\n0.819528 0.763854 0.250000 Se\n0.180472 0.236146 0.750000 Se\n0.004175 0.405910 0.250000 Se\n0.504175 0.094090 0.250000 Se\n0.495825 0.905910 0.750000 Se\n-0.004175 0.594090 0.750000 Se\n0.646785 0.466952 0.432837 Se\n0.146785 0.033048 0.067163 Se\n0.353214 0.533047 0.932837 Se\n0.353214 0.533047 0.567163 Se\n0.853214 0.966952 0.932837 Se\n0.146785 0.033048 0.432837 Se\n0.646785 0.466952 0.067163 Se\n0.319528 0.736146 0.250000 Se\n0.853214 0.966952 0.567163 Se\n0.680472 0.263854 0.750000 Se\n",
"nsites": 32,
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"elements": [
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],
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"volume": 1159.0032716242422,
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"formula_full": "Rb12 Sb4 Se16",
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"spacegroup": 62
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{
"id": "jvasp-20891",
"created_at": "2022-09-04T14:38:27.157344Z",
"updated_at": "2022-09-04T14:38:27.157361Z",
"structure_string": "K12 V4 S16\n1.0\n9.112141 -0.000000 0.000000\n-0.000000 9.124411 0.000000\n0.000000 0.000000 10.475104\nK V S\n12 4 16\ndirect\n0.051069 0.207241 0.044061 K\n0.139515 0.412475 0.750000 K\n0.360485 0.912475 0.250000 K\n0.639515 0.087525 0.750000 K\n0.860485 0.587525 0.250000 K\n0.948931 0.792758 0.544061 K\n0.551069 0.292759 0.455939 K\n0.448931 0.707241 0.955939 K\n0.551069 0.292759 0.044061 K\n0.051069 0.207241 0.455939 K\n0.448931 0.707241 0.544061 K\n0.948931 0.792758 0.955939 K\n0.283826 0.483992 0.250000 V\n0.216174 0.983992 0.750000 V\n0.783825 0.016008 0.250000 V\n0.716174 0.516008 0.750000 V\n0.331073 0.050501 0.579520 S\n0.668927 0.949498 0.079521 S\n0.168927 0.550501 0.079521 S\n0.831073 0.449499 0.579520 S\n0.668927 0.949498 0.420479 S\n0.003044 0.921960 0.250000 S\n0.496956 0.421960 0.750000 S\n0.503044 0.578040 0.250000 S\n0.801701 0.251849 0.250000 S\n0.698299 0.751849 0.750000 S\n0.301701 0.248151 0.250000 S\n0.198299 0.748150 0.750000 S\n0.331073 0.050501 0.920479 S\n0.168927 0.550501 0.420479 S\n-0.003044 0.078040 0.750000 S\n0.831073 0.449499 0.920479 S\n",
"nsites": 32,
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"elements": [
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"density": 2.2612308358668582,
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"volume": 870.9307294007723,
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},
{
"id": "jvasp-27337",
"created_at": "2022-09-04T14:38:27.288615Z",
"updated_at": "2022-09-04T14:38:27.288636Z",
"structure_string": "Rb12 Zn4 Br20\n1.0\n9.003553 -0.000000 0.000000\n-0.000000 10.486662 0.000000\n0.000000 0.000000 13.252502\nRb Zn Br\n12 4 20\ndirect\n0.416001 0.250000 0.547918 Rb\n0.916000 0.250000 0.952082 Rb\n0.583999 0.750000 0.452082 Rb\n0.083999 0.750000 0.047918 Rb\n0.414940 0.017130 0.828111 Rb\n0.914940 0.482870 0.671888 Rb\n0.585060 0.517130 0.171888 Rb\n0.085060 0.982869 0.328111 Rb\n0.585060 0.982869 0.171888 Rb\n0.085060 0.517130 0.328111 Rb\n0.414940 0.482870 0.828111 Rb\n0.914940 0.017130 0.671888 Rb\n0.189731 0.750000 0.607407 Zn\n0.689731 0.750000 0.892592 Zn\n0.310268 0.250000 0.107408 Zn\n0.810268 0.250000 0.392592 Zn\n0.831740 0.750000 0.234508 Br\n0.313475 0.553968 0.562803 Br\n0.813475 0.946032 0.937197 Br\n0.313475 0.946032 0.562803 Br\n0.813475 0.553968 0.937197 Br\n0.686525 0.446032 0.437197 Br\n0.186525 0.053968 0.062803 Br\n0.331740 0.750000 0.265492 Br\n0.668259 0.250000 0.734508 Br\n0.866195 0.250000 0.213826 Br\n0.460728 0.750000 0.990743 Br\n0.960728 0.750000 0.509256 Br\n0.539272 0.250000 0.009257 Br\n0.039272 0.250000 0.490743 Br\n0.133805 0.750000 0.786174 Br\n0.633804 0.750000 0.713826 Br\n0.186525 0.446032 0.062803 Br\n0.366195 0.250000 0.286174 Br\n0.168260 0.250000 0.765492 Br\n0.686525 0.053968 0.437197 Br\n",
"nsites": 36,
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"elements": [
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"Zn",
"Br"
],
"chemical_system": "Br-Rb-Zn",
"density": 3.829088943468557,
"density_atomic": 0.028770898613851986,
"volume": 1251.264358585849,
"volume_molar": 20.931361376041938,
"formula_full": "Rb12 Zn4 Br20",
"formula_reduced": "Rb3ZnBr5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-117438",
"created_at": "2022-09-04T14:38:27.465755Z",
"updated_at": "2022-09-04T14:38:27.465775Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.832641 -0.000017 0.000031\n0.000030 8.988364 -0.000045\n-0.000038 0.000004 6.198457\nLi Ni P O\n4 4 4 16\ndirect\n0.484337 0.160602 0.749998 Li\n0.984337 0.339400 0.250001 Li\n0.015663 0.660602 0.749999 Li\n0.515662 0.839399 0.250001 Li\n0.000001 0.000000 0.500000 Ni\n0.499996 0.499999 0.500000 Ni\n0.000002 0.000000 0.000000 Ni\n0.499998 0.500000 -0.000000 Ni\n0.521866 0.820977 0.750001 P\n0.021862 0.679022 0.250000 P\n0.978133 0.320977 0.750001 P\n0.478138 0.179022 0.249999 P\n0.156187 0.619245 0.456618 O\n0.156188 0.619246 0.043380 O\n0.843806 0.380751 0.543384 O\n0.843807 0.380751 0.956619 O\n0.343813 0.119246 0.456616 O\n0.343815 0.119246 0.043380 O\n0.081227 0.853152 0.250000 O\n0.294297 0.362616 0.750000 O\n0.418772 0.353150 0.249999 O\n0.918774 0.146847 0.750000 O\n0.205701 0.862616 0.750000 O\n0.705696 0.637384 0.250000 O\n0.656194 0.880752 0.543382 O\n0.794302 0.137384 0.250000 O\n0.581224 0.646845 0.749999 O\n0.656195 0.880751 0.956620 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.962063507444705,
"density_atomic": 0.10399423219383502,
"volume": 269.24570150977945,
"volume_molar": 5.7908411197029865,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.056998842857143,
"spacegroup": 62
}
]
}