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{
"id": "jvasp-94789",
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{
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{
"id": "jvasp-88947",
"created_at": "2022-09-04T14:35:41.399646Z",
"updated_at": "2022-09-04T14:35:41.399673Z",
"structure_string": "Ca4 Zn8\n1.0\n5.587134 0.000000 0.000000\n-2.793568 4.838600 -0.000000\n-0.000000 -0.000000 8.848087\nCa Zn\n4 8\ndirect\n0.333332 0.666667 0.058431 Ca\n0.666666 0.333333 0.558432 Ca\n0.666666 0.333333 0.941569 Ca\n0.333332 0.666667 0.441569 Ca\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.832503 0.665007 0.250000 Zn\n0.167496 0.832504 0.750000 Zn\n0.665007 0.832504 0.750000 Zn\n0.334992 0.167496 0.250000 Zn\n0.832503 0.167496 0.250000 Zn\n0.167496 0.334993 0.750000 Zn\n",
"nsites": 12,
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"elements": [
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"density": 4.745508916130786,
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"volume": 239.19835730246695,
"volume_molar": 12.00405147696858,
"formula_full": "Ca4 Zn8",
"formula_reduced": "CaZn2",
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"spacegroup": 194
},
{
"id": "jvasp-98790",
"created_at": "2022-09-04T14:36:04.727132Z",
"updated_at": "2022-09-04T14:36:04.727169Z",
"structure_string": "Ca4 Zr2 Si8 O24\n1.0\n5.336590 -0.007771 0.000000\n-2.418004 7.032274 0.000000\n0.000000 0.000000 13.760820\nCa Zr Si O\n4 2 8 24\ndirect\n0.000000 0.500000 0.000000 Ca\n0.837842 0.187209 0.250000 Ca\n0.162158 0.812790 0.750000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.435731 0.384198 0.359967 Si\n0.565953 0.179707 0.638403 Si\n0.435731 0.384198 0.140033 Si\n0.434047 0.820292 0.361597 Si\n0.564270 0.615802 0.859967 Si\n0.565953 0.179707 0.861597 Si\n0.564270 0.615802 0.640033 Si\n0.434047 0.820292 0.138403 Si\n0.737779 0.956136 0.120742 O\n0.220000 0.258173 0.437634 O\n0.733045 0.381827 0.133385 O\n0.401464 0.594395 0.372837 O\n0.266956 0.618173 0.633385 O\n0.262221 0.043864 0.620742 O\n0.780001 0.741827 0.562366 O\n0.789715 0.156933 0.934727 O\n0.220000 0.258173 0.062366 O\n0.210286 0.843067 0.434727 O\n0.598537 0.405604 0.627163 O\n0.780001 0.741827 0.937634 O\n0.635568 0.129571 0.750000 O\n0.733045 0.381827 0.366615 O\n0.307834 0.304647 0.250000 O\n0.598537 0.405604 0.872837 O\n0.692167 0.695353 0.750000 O\n0.737779 0.956136 0.379258 O\n0.401464 0.594395 0.127163 O\n0.262221 0.043864 0.879258 O\n0.266956 0.618173 0.866615 O\n0.210286 0.843067 0.065273 O\n0.364433 0.870428 0.250000 O\n0.789715 0.156933 0.565273 O\n",
"nsites": 38,
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"elements": [
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],
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"density_atomic": 0.07362022910801048,
"volume": 516.162479530579,
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"formula_full": "Ca4 Zr2 Si8 O24",
"formula_reduced": "Ca2Zr(SiO3)4",
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},
{
"id": "jvasp-13829",
"created_at": "2022-09-04T14:36:19.191974Z",
"updated_at": "2022-09-04T14:36:19.191992Z",
"structure_string": "Ca4 Zr4 O12\n1.0\n5.601170 -0.000000 0.000000\n-0.000000 5.799701 0.000000\n0.000000 0.000000 8.047677\nCa Zr O\n4 4 12\ndirect\n0.013800 0.947760 0.750000 Ca\n0.486200 0.447760 0.750000 Ca\n0.513800 0.552240 0.250000 Ca\n0.986200 0.052240 0.250000 Ca\n0.000000 0.500000 0.000000 Zr\n0.000000 0.500000 0.500000 Zr\n0.500000 0.000000 0.500000 Zr\n0.500000 0.000000 0.000000 Zr\n0.696835 0.300344 0.057818 O\n0.696835 0.300344 0.442183 O\n0.391011 0.957823 0.250000 O\n0.196835 0.199655 0.557818 O\n0.108989 0.457823 0.250000 O\n0.303165 0.699655 0.942183 O\n0.608989 0.042177 0.750000 O\n0.303165 0.699655 0.557818 O\n0.891011 0.542176 0.750000 O\n0.803165 0.800344 0.057818 O\n0.803165 0.800344 0.442183 O\n0.196835 0.199655 0.942183 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-O-Zr",
"density": 4.555488630528674,
"density_atomic": 0.07650240706118522,
"volume": 261.42968265043436,
"volume_molar": 7.871831738815229,
"formula_full": "Ca4 Zr4 O12",
"formula_reduced": "CaZrO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-56732",
"created_at": "2022-09-04T14:38:34.182437Z",
"updated_at": "2022-09-04T14:38:34.182471Z",
"structure_string": "Ca5 Al5 Si5\n1.0\n2.107064 -3.649542 -0.000000\n2.107064 3.649542 0.000000\n0.000000 -0.000000 21.742473\nCa Al Si\n5 5 5\ndirect\n-0.000000 0.000000 0.999713 Ca\n-0.000000 0.000000 0.602010 Ca\n-0.000000 0.000000 0.398313 Ca\n-0.000000 0.000000 0.200748 Ca\n-0.000000 0.000000 0.800896 Ca\n0.333332 0.666666 0.886862 Al\n0.333332 0.666666 0.714688 Al\n0.666666 0.333332 0.491122 Al\n0.666666 0.333332 0.294279 Al\n0.666666 0.333332 0.111701 Al\n0.666666 0.333332 0.693511 Si\n0.333332 0.666666 0.509326 Si\n0.333332 0.666666 0.091633 Si\n0.666666 0.333332 0.908432 Si\n0.333332 0.666666 0.303125 Si\n",
"nsites": 15,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Ca-Si",
"density": 2.362382518779123,
"density_atomic": 0.044857620338285185,
"volume": 334.39134503525514,
"volume_molar": 13.425011658186891,
"formula_full": "Ca5 Al5 Si5",
"formula_reduced": "CaAlSi",
"formula_anonymous": "ABC",
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"spacegroup": 156
},
{
"id": "jvasp-9990",
"created_at": "2022-09-04T14:37:19.075687Z",
"updated_at": "2022-09-04T14:37:19.075717Z",
"structure_string": "Ca5 B3 O9 F1\n1.0\n3.525148 -0.006944 0.298694\n1.208405 7.182976 3.687086\n-0.012725 0.000763 9.040983\nCa B O F\n5 3 9 1\ndirect\n0.642307 0.204606 -0.000000 Ca\n0.347434 0.698611 0.235476 Ca\n0.347434 0.934087 0.764523 Ca\n0.006099 0.261624 0.356638 Ca\n0.006099 0.618262 0.643362 Ca\n0.591630 0.319928 0.608045 B\n0.591631 0.927974 0.391954 B\n0.965346 0.558531 -0.000001 B\n0.793851 0.141587 0.653693 O\n0.918697 0.571261 0.148460 O\n0.581594 0.406465 0.709741 O\n0.403428 0.408596 0.456442 O\n0.403429 0.865038 0.543558 O\n0.581595 0.116206 0.290259 O\n0.056680 0.386709 0.000000 O\n0.918696 0.719720 0.851539 O\n0.793852 0.795282 0.346306 O\n0.247802 -0.000881 -0.000000 F\n",
"nsites": 18,
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"elements": [
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"B",
"O",
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],
"chemical_system": "B-Ca-F-O",
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"density_atomic": 0.07859539062943194,
"volume": 229.02106415970235,
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"formula_full": "Ca5 B3 O9 F1",
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{
"id": "jvasp-46664",
"created_at": "2022-09-04T14:38:06.552151Z",
"updated_at": "2022-09-04T14:38:06.552163Z",
"structure_string": "Ca5 Mn1 O6\n1.0\n0.000000 2.378459 2.378459\n-4.755296 2.369114 -2.369114\n-7.125160 -4.735131 2.356672\nCa Mn O\n5 1 6\ndirect\n0.835118 0.495266 0.670236 Ca\n0.335400 0.999461 0.670798 Ca\n0.164882 0.504734 0.329764 Ca\n0.500000 0.500000 0.000000 Ca\n0.664601 0.000539 0.329203 Ca\n0.000000 0.000000 0.000000 Mn\n0.917957 0.753114 0.835913 O\n0.421122 0.237769 0.842243 O\n0.251029 0.745767 0.502058 O\n0.578879 0.762230 0.157758 O\n0.748972 0.254233 0.497943 O\n0.082044 0.246885 0.164088 O\n",
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"elements": [
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"volume": 160.50853379425985,
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"formula_full": "Ca5 Mn1 O6",
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"formula_anonymous": "AB5C6",
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{
"id": "jvasp-97528",
"created_at": "2022-09-04T14:36:21.978538Z",
"updated_at": "2022-09-04T14:36:21.978575Z",
"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.808197 0.000000 0.000000\n-4.904099 8.494148 -0.000000\n-0.000000 -0.000000 10.207303\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662173 Ca\n0.666667 0.333333 0.676345 Ca\n0.333333 0.666667 0.337827 Ca\n0.666667 0.333333 0.323655 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020548 0.400516 0.851017 Si\n0.379968 0.979452 0.148983 Si\n0.406902 0.384368 0.500000 Si\n0.599484 0.620033 0.148983 Si\n0.020548 0.400516 0.148983 Si\n0.977466 0.593098 0.500000 Si\n0.379968 0.979452 0.851017 Si\n0.599484 0.620033 0.851017 Si\n0.615633 0.022535 0.500000 Si\n0.270388 0.262736 0.825951 Pb\n0.992347 0.729612 0.825951 Pb\n0.737265 0.007653 0.174049 Pb\n0.751410 0.746543 0.500000 Pb\n0.992347 0.729612 0.174049 Pb\n0.253457 0.004867 0.500000 Pb\n0.995134 0.248591 0.500000 Pb\n0.737265 0.007653 0.825951 Pb\n0.270388 0.262736 0.174049 Pb\n0.878974 0.398760 0.500000 O\n0.461562 0.868215 0.169841 O\n0.907630 0.645521 0.374089 O\n0.406652 0.538438 0.830159 O\n0.236149 0.929901 0.746166 O\n0.835549 0.344666 0.149780 O\n0.907630 0.645521 0.625911 O\n0.077652 0.370308 0.000000 O\n0.601241 0.480214 0.500000 O\n0.519786 0.121027 0.500000 O\n0.835549 0.344666 0.850219 O\n0.131786 0.593348 0.169841 O\n0.166696 0.672955 0.500000 O\n0.406652 0.538438 0.169841 O\n0.070100 0.306249 0.746166 O\n0.461562 0.868215 0.830159 O\n0.327045 0.493741 0.500000 O\n0.506260 0.833305 0.500000 O\n0.629692 0.707344 0.000000 O\n0.292656 0.922348 0.000000 O\n0.737891 0.092370 0.625911 O\n0.354479 0.262109 0.374089 O\n0.693751 0.763851 0.253834 O\n0.070100 0.306249 0.253834 O\n0.509117 0.164452 0.149780 O\n0.655335 0.490883 0.850219 O\n0.509117 0.164452 0.850219 O\n0.131786 0.593348 0.830159 O\n0.655335 0.490883 0.149780 O\n0.236149 0.929901 0.253834 O\n0.693751 0.763851 0.746166 O\n0.354479 0.262109 0.625911 O\n0.737891 0.092370 0.374089 O\n",
"nsites": 57,
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"elements": [
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"density_atomic": 0.06702778144535189,
"volume": 850.3936542562193,
"volume_molar": 8.984544363757413,
"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
"formula_reduced": "Ca5MnSi9(Pb3O11)3",
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},
{
"id": "jvasp-99354",
"created_at": "2022-09-04T14:36:03.701454Z",
"updated_at": "2022-09-04T14:36:03.701479Z",
"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.819561 0.000000 0.000000\n-4.909781 8.503989 -0.000000\n-0.000000 0.000000 10.214128\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662041 Ca\n0.666667 0.333333 0.676631 Ca\n0.333333 0.666667 0.337959 Ca\n0.666667 0.333333 0.323369 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020705 0.400541 0.850828 Si\n0.379836 0.979295 0.149172 Si\n0.406738 0.384274 0.500000 Si\n0.599459 0.620164 0.149172 Si\n0.020705 0.400541 0.149172 Si\n0.977535 0.593262 0.500000 Si\n0.379836 0.979295 0.850828 Si\n0.599459 0.620164 0.850828 Si\n0.615726 0.022464 0.500000 Si\n0.270302 0.262860 0.825828 Pb\n0.992558 0.729698 0.825828 Pb\n0.737140 0.007442 0.174172 Pb\n0.751356 0.746479 0.500000 Pb\n0.992558 0.729698 0.174172 Pb\n0.253521 0.004877 0.500000 Pb\n0.995123 0.248644 0.500000 Pb\n0.737140 0.007442 0.825828 Pb\n0.270302 0.262860 0.174172 Pb\n0.879427 0.398821 0.500000 O\n0.461826 0.868318 0.170065 O\n0.907751 0.645590 0.373886 O\n0.406492 0.538174 0.829935 O\n0.235857 0.929537 0.745954 O\n0.835599 0.344545 0.149746 O\n0.907751 0.645590 0.626114 O\n0.078012 0.370906 0.000000 O\n0.601179 0.480605 0.500000 O\n0.519394 0.120573 0.500000 O\n0.835599 0.344545 0.850254 O\n0.131682 0.593508 0.170065 O\n0.166931 0.673543 0.500000 O\n0.406492 0.538174 0.170065 O\n0.070463 0.306320 0.745954 O\n0.461826 0.868318 0.829935 O\n0.326457 0.493388 0.500000 O\n0.506612 0.833070 0.500000 O\n0.629094 0.707105 0.000000 O\n0.292895 0.921988 0.000000 O\n0.737839 0.092249 0.626114 O\n0.354410 0.262161 0.373886 O\n0.693680 0.764143 0.254046 O\n0.070463 0.306320 0.254046 O\n0.508946 0.164401 0.149746 O\n0.655455 0.491054 0.850254 O\n0.508946 0.164401 0.850254 O\n0.131682 0.593508 0.829935 O\n0.655455 0.491054 0.149746 O\n0.235857 0.929537 0.254046 O\n0.693680 0.764143 0.745954 O\n0.354410 0.262161 0.626114 O\n0.737839 0.092249 0.373886 O\n",
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"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
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{
"id": "jvasp-97341",
"created_at": "2022-09-04T14:35:52.489066Z",
"updated_at": "2022-09-04T14:35:52.489082Z",
"structure_string": "Ca5 P12 Ir19\n1.0\n12.712717 0.000000 0.000000\n-6.356358 11.009536 -0.000000\n-0.000000 0.000000 4.014546\nCa P Ir\n5 12 19\ndirect\n0.000000 0.182100 0.500001 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Ca\n0.182100 -0.000000 0.500001 Ca\n0.817900 0.817900 0.500001 Ca\n0.642790 0.642790 0.000000 P\n0.000000 0.357210 0.000000 P\n0.310500 0.484785 0.500001 P\n0.484785 0.310500 0.500001 P\n0.515216 0.825715 0.500001 P\n0.825715 0.515216 0.500001 P\n0.689501 0.174285 0.500001 P\n0.357210 -0.000000 0.000000 P\n0.000000 0.819810 0.000000 P\n0.180191 0.180191 0.000000 P\n0.819810 -0.000000 0.000000 P\n0.174285 0.689501 0.500001 P\n0.196833 0.377750 0.000000 Ir\n0.538080 -0.000000 0.000000 Ir\n0.461920 0.461920 0.000000 Ir\n0.000000 0.538080 0.000000 Ir\n0.711427 -0.000000 0.500001 Ir\n0.288573 0.288573 0.500001 Ir\n0.000000 0.711427 0.500001 Ir\n0.180917 0.803167 0.000000 Ir\n0.803167 0.180917 0.000000 Ir\n0.819084 0.622250 0.000000 Ir\n0.131080 0.492819 0.500001 Ir\n0.507181 0.638260 0.500001 Ir\n0.361740 0.868921 0.500001 Ir\n0.868921 0.361740 0.500001 Ir\n0.638260 0.507181 0.500001 Ir\n0.377750 0.196833 0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n0.622250 0.819084 0.000000 Ir\n0.492819 0.131080 0.500001 Ir\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-Ir-P",
"density": 12.483878844782428,
"density_atomic": 0.06407058171752449,
"volume": 561.8803362628646,
"volume_molar": 9.399229097919731,
"formula_full": "Ca5 P12 Ir19",
"formula_reduced": "Ca5P12Ir19",
"formula_anonymous": "A5B12C19",
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"spacegroup": 189
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{
"id": "jvasp-12962",
"created_at": "2022-09-04T14:36:53.028263Z",
"updated_at": "2022-09-04T14:36:53.028285Z",
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"elements": [
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"chemical_system": "Ca-P",
"density": 2.545249347097183,
"density_atomic": 0.044460262678998136,
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"formula_full": "Ca5 P8",
"formula_reduced": "Ca5P8",
"formula_anonymous": "A5B8",
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"spacegroup": 12
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]
}