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{
"id": "jvasp-99319",
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"structure_string": "Ba4 Mg4 P8 O28\n1.0\n5.524589 0.000000 -0.134991\n0.000000 8.610378 0.000000\n-0.019593 0.000000 12.631414\nBa Mg P O\n4 4 8 28\ndirect\n0.739785 0.367786 0.793017 Ba\n0.239785 0.132214 0.293017 Ba\n0.760216 0.867786 0.706983 Ba\n0.260216 0.632214 0.206983 Ba\n0.208568 0.660250 0.876430 Mg\n0.791433 0.339750 0.123570 Mg\n0.708568 0.839750 0.376430 Mg\n0.291433 0.160250 0.623570 Mg\n0.714010 0.685384 0.015414 P\n0.265549 0.556962 0.664332 P\n0.285991 0.314616 0.984586 P\n0.765548 0.943039 0.164332 P\n0.734452 0.443039 0.335667 P\n0.234452 0.056961 0.835667 P\n0.214010 0.814616 0.515414 P\n0.785991 0.185384 0.484586 P\n0.556017 0.368375 0.253828 O\n0.705741 0.079965 0.392430 O\n0.794260 0.579965 0.107570 O\n0.294260 0.920035 0.607570 O\n0.205741 0.420035 0.892430 O\n0.943984 0.868376 0.246172 O\n0.509619 0.908969 0.201520 O\n0.800100 0.860184 0.050539 O\n0.990382 0.408969 0.298480 O\n0.490382 0.091031 0.798480 O\n0.009619 0.591031 0.701519 O\n0.061851 0.185256 0.498582 O\n0.438150 0.685256 0.001417 O\n0.938150 0.814744 0.501417 O\n0.561851 0.314744 0.998582 O\n0.828332 0.112413 0.149535 O\n0.443984 0.631625 0.746172 O\n0.671669 0.612413 0.350465 O\n0.328332 0.387587 0.649535 O\n0.654043 0.155730 0.587165 O\n0.845958 0.655731 0.912835 O\n0.345958 0.844270 0.412835 O\n0.154042 0.344270 0.087165 O\n0.300100 0.639817 0.550539 O\n0.199901 0.139817 0.949461 O\n0.699901 0.360184 0.449461 O\n0.171669 0.887587 0.850464 O\n0.056017 0.131625 0.753828 O\n",
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{
"id": "jvasp-96979",
"created_at": "2022-09-04T14:36:37.958694Z",
"updated_at": "2022-09-04T14:36:37.958713Z",
"structure_string": "K8 Mn4 S4 O16 F12\n1.0\n7.208225 -0.177898 0.000000\n-0.203029 8.448589 0.000000\n0.000000 0.000000 10.762301\nK Mn S O F\n8 4 4 16 12\ndirect\n0.810539 0.172690 0.691444 K\n0.302041 0.822996 0.691640 K\n0.697958 0.177004 0.308360 K\n0.697958 0.677004 0.191640 K\n0.189460 0.327310 0.191444 K\n0.189460 0.827310 0.308555 K\n0.302041 0.322996 0.808360 K\n0.810539 0.672690 0.808555 K\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.000000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250366 0.683404 0.001522 S\n0.749633 0.816596 0.501522 S\n0.749633 0.316596 0.998478 S\n0.250366 0.183404 0.498478 S\n0.167100 0.089908 0.600226 O\n0.891610 0.221357 0.935718 O\n0.832899 0.410091 0.100226 O\n0.832899 0.910092 0.399774 O\n0.167100 0.589908 0.899774 O\n0.108390 0.778643 0.064282 O\n0.346001 0.090100 0.406280 O\n0.653998 0.409900 0.906280 O\n0.653998 0.909900 0.593720 O\n0.346001 0.590100 0.093720 O\n0.392462 0.300390 0.560552 O\n0.607537 0.199610 0.060552 O\n0.108390 0.278643 0.435718 O\n0.891610 0.721357 0.564282 O\n0.607537 0.699610 0.439448 O\n0.392462 0.800390 0.939448 O\n0.971707 0.553074 0.334764 F\n0.523228 0.562901 0.664427 F\n0.476771 0.437099 0.335573 F\n0.523228 0.062901 0.835573 F\n0.476771 0.937099 0.164427 F\n0.762066 0.387579 0.502237 F\n0.237933 0.112421 0.002237 F\n0.762066 0.887579 -0.002237 F\n0.028292 0.446925 0.665236 F\n0.971707 0.053074 0.165236 F\n0.028292 0.946926 0.834764 F\n0.237933 0.612421 0.497763 F\n",
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"density_atomic": 0.06717267975797075,
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"formula_full": "K8 Mn4 S4 O16 F12",
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{
"id": "jvasp-25612",
"created_at": "2022-09-04T14:37:48.977639Z",
"updated_at": "2022-09-04T14:37:48.977662Z",
"structure_string": "Nd12 Nb4 O28\n1.0\n7.663464 0.000000 0.000000\n0.000000 7.691680 0.000000\n0.000000 0.000000 11.008165\nNd Nb O\n12 4 28\ndirect\n0.487590 0.290434 0.250000 Nd\n0.749253 0.546586 0.475322 Nd\n0.250746 0.453414 0.524677 Nd\n0.987590 0.209565 0.250000 Nd\n0.750746 0.046586 0.975322 Nd\n0.750746 0.046586 0.524677 Nd\n0.512409 0.709565 0.750000 Nd\n0.250746 0.453414 0.975322 Nd\n0.012409 0.790434 0.750000 Nd\n0.249254 0.953414 0.024678 Nd\n0.749253 0.546586 0.024678 Nd\n0.249254 0.953414 0.475322 Nd\n0.504074 0.247309 0.750000 Nb\n0.004075 0.252691 0.750000 Nb\n0.495925 0.752691 0.250000 Nb\n0.995925 0.747309 0.250000 Nb\n0.247299 0.333504 0.750000 O\n0.044739 0.591510 0.386391 O\n0.538010 0.449533 0.873360 O\n0.256514 0.727128 0.882255 O\n0.756513 0.772872 0.882255 O\n0.461989 0.550467 0.126640 O\n0.747298 0.166496 0.750000 O\n0.544739 0.908490 0.113609 O\n0.243486 0.227128 0.117745 O\n0.955260 0.408490 0.613608 O\n0.044739 0.591510 0.113609 O\n0.544739 0.908490 0.386391 O\n0.955260 0.408490 0.886391 O\n0.256514 0.727128 0.617744 O\n0.455261 0.091510 0.886391 O\n0.743486 0.272872 0.117745 O\n0.455261 0.091510 0.613608 O\n0.243486 0.227128 0.382255 O\n0.461989 0.550467 0.373360 O\n0.252701 0.833504 0.250000 O\n0.756513 0.772872 0.617744 O\n0.961989 0.949533 0.373360 O\n0.538010 0.449533 0.626640 O\n0.752701 0.666496 0.250000 O\n0.961989 0.949533 0.126640 O\n0.038011 0.050467 0.626640 O\n0.743486 0.272872 0.382255 O\n0.038011 0.050467 0.873360 O\n",
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"density": 6.527025829314392,
"density_atomic": 0.06780963653779794,
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},
{
"id": "jvasp-33593",
"created_at": "2022-09-04T14:38:05.308941Z",
"updated_at": "2022-09-04T14:38:05.308951Z",
"structure_string": "Mo2 Pd2 H24 N8 O8\n1.0\n-3.732566 3.732770 7.773051\n3.732566 -3.732273 7.772812\n3.732566 3.732273 -7.772812\nMo Pd H N O\n2 2 24 8 8\ndirect\n0.875001 0.124999 0.750002 Mo\n0.124999 0.875002 0.249998 Mo\n0.375000 0.625001 0.750000 Pd\n0.625000 0.374999 0.250000 Pd\n0.014126 0.708348 0.528781 H\n0.679568 0.708347 0.194224 H\n0.708347 0.014119 0.028777 H\n0.485347 0.014122 0.805778 H\n0.679568 0.485345 0.971221 H\n0.708347 0.679569 0.694227 H\n0.485347 0.679569 0.471224 H\n0.985874 0.291653 0.471220 H\n0.320432 0.291653 0.805777 H\n0.291653 0.985881 0.971223 H\n0.014126 0.485346 0.305779 H\n0.985874 0.514655 0.694221 H\n0.514653 0.985878 0.194223 H\n0.309483 0.249644 0.440166 H\n0.249646 0.309480 0.940168 H\n0.869317 0.309478 0.559838 H\n0.309483 0.869317 0.059841 H\n0.750354 0.690521 0.059832 H\n0.690517 0.750357 0.559835 H\n0.130683 0.690522 0.440162 H\n0.690517 0.130683 0.940160 H\n0.514653 0.320431 0.528776 H\n0.291653 0.320432 0.305774 H\n0.320432 0.514656 0.028780 H\n0.651535 0.625605 0.025932 N\n0.099671 0.625604 0.474068 N\n0.625602 0.099669 0.974065 N\n0.625602 0.651536 0.525933 N\n0.348465 0.374396 0.974069 N\n0.900329 0.374397 0.525932 N\n0.374398 0.348464 0.474067 N\n0.374398 0.900331 0.025936 N\n0.255362 0.809496 0.445868 O\n0.190503 0.136368 0.445862 O\n0.136360 0.190503 0.945858 O\n0.744638 0.190505 0.554133 O\n0.190504 0.744642 0.054136 O\n0.809496 0.863632 0.554139 O\n0.863640 0.809498 0.054143 O\n0.809496 0.255359 0.945864 O\n",
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{
"id": "jvasp-33415",
"created_at": "2022-09-04T14:38:03.472914Z",
"updated_at": "2022-09-04T14:38:03.472931Z",
"structure_string": "P4 H24 N8 O8\n1.0\n6.895532 0.000000 -3.475957\n0.000000 8.203540 0.000000\n-0.093319 0.000000 7.046909\nP H N O\n4 24 8 8\ndirect\n0.866516 0.467925 0.852603 P\n0.133484 0.967925 0.647396 P\n0.133484 0.532075 0.147396 P\n0.866516 0.032075 0.352603 P\n0.347528 0.244154 0.229395 H\n0.652471 0.744154 0.270605 H\n0.652471 0.755846 0.770605 H\n0.347528 0.255846 0.729395 H\n0.478531 0.063978 0.291380 H\n0.521468 0.563978 0.208620 H\n0.478531 0.436022 0.791380 H\n0.240928 0.070300 0.101120 H\n0.759071 0.570300 0.398879 H\n0.759071 0.929700 0.898879 H\n0.240928 0.429700 0.601120 H\n0.521468 0.936022 0.708620 H\n0.697864 0.592759 0.130947 H\n0.697864 0.907241 0.630947 H\n0.302135 0.407241 0.869053 H\n0.795961 0.279022 0.457952 H\n0.204039 0.779022 0.042048 H\n0.204039 0.720978 0.542048 H\n0.795961 0.220978 0.957952 H\n0.930131 0.308034 0.329209 H\n0.069869 0.808034 0.170790 H\n0.069869 0.691966 0.670790 H\n0.930130 0.191966 0.829209 H\n0.302135 0.092759 0.369053 H\n0.342293 0.118035 0.249585 N\n0.657706 0.618035 0.250414 N\n0.657706 0.881964 0.750414 N\n0.342293 0.381964 0.749585 N\n0.171170 0.767072 0.656938 N\n0.171170 0.732928 0.156938 N\n0.828829 0.267072 0.843062 N\n0.828829 0.232928 0.343062 N\n0.304670 0.450568 0.129843 O\n0.902487 0.516256 0.665682 O\n0.097512 0.016256 0.834318 O\n0.097512 0.483744 0.334318 O\n0.902487 0.983744 0.165682 O\n0.695329 0.549432 0.870157 O\n0.304670 0.049432 0.629843 O\n0.695330 0.950568 0.370157 O\n",
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{
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"created_at": "2022-09-04T14:37:59.634106Z",
"updated_at": "2022-09-04T14:37:59.634126Z",
"structure_string": "As8 Cl12 O4 F20\n1.0\n0.000000 5.830150 -0.060938\n18.399294 0.000000 0.000000\n0.000000 -2.287563 -7.460645\nAs Cl O F\n8 12 4 20\ndirect\n0.560072 0.620780 0.169722 As\n0.145168 0.611142 0.797159 As\n0.560072 0.879219 0.669722 As\n0.439929 0.379220 0.830279 As\n0.854833 0.388858 0.202842 As\n0.439929 0.120780 0.330279 As\n0.854833 0.111142 0.702842 As\n0.145168 0.888858 0.297158 As\n0.670896 0.134782 0.893675 Cl\n0.329105 0.634782 0.606326 Cl\n0.882546 0.531952 0.694270 Cl\n0.882546 0.968047 0.194269 Cl\n0.028244 0.207599 0.663986 Cl\n0.117455 0.031952 0.805731 Cl\n0.028244 0.292401 0.163986 Cl\n0.971756 0.792401 0.336015 Cl\n0.329105 0.865218 0.106326 Cl\n0.971757 0.707599 0.836015 Cl\n0.670896 0.365218 0.393675 Cl\n0.117455 0.468047 0.305731 Cl\n0.673487 0.072076 0.513995 O\n0.673487 0.427924 0.013994 O\n0.326513 0.927924 0.486006 O\n0.326513 0.572076 -0.013994 O\n0.431292 0.039293 0.207784 F\n0.326293 0.844985 0.749817 F\n0.214352 0.412197 0.919680 F\n0.225950 0.339686 0.646848 F\n0.214352 0.087803 0.419680 F\n0.462060 0.300247 0.965323 F\n0.774051 0.660314 0.353153 F\n0.774051 0.839686 0.853153 F\n0.568709 0.960707 0.792217 F\n0.462059 0.199753 0.465323 F\n0.326293 0.655015 0.249817 F\n0.537941 0.800247 0.534678 F\n0.431293 0.460707 0.707784 F\n0.568708 0.539293 0.292217 F\n0.785649 0.912197 0.580321 F\n0.673708 0.155015 0.250184 F\n0.537941 0.699753 0.034677 F\n0.673708 0.344985 0.750184 F\n0.785649 0.587803 0.080321 F\n0.225949 0.160314 0.146848 F\n",
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{
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"structure_string": "P4 H24 N12 O4\n1.0\n8.240381 0.000000 -0.696598\n0.000000 8.621192 0.000000\n-0.029144 0.000000 5.376747\nP H N O\n4 24 12 4\ndirect\n0.250374 0.470820 0.670122 P\n0.749626 0.970820 0.829879 P\n0.749626 0.529180 0.329879 P\n0.250374 0.029180 0.170121 P\n0.230470 0.946864 0.580049 H\n0.769531 0.446864 0.919951 H\n0.769530 0.053136 0.419951 H\n0.230470 0.553136 0.080049 H\n0.251540 0.793412 0.383490 H\n0.748460 0.293412 0.116510 H\n0.251540 0.706588 0.883490 H\n0.519799 0.102490 0.177873 H\n0.480201 0.602490 0.322127 H\n0.480201 0.897510 0.822128 H\n0.519799 0.397510 0.677873 H\n0.748460 0.206588 0.616511 H\n0.585556 0.714363 0.127902 H\n0.414444 0.214363 0.372098 H\n0.095577 0.259892 0.548879 H\n0.904424 0.759891 0.951122 H\n0.904423 0.740108 0.451122 H\n0.985010 0.394501 0.686772 H\n0.095577 0.240108 0.048878 H\n0.014990 0.605498 0.313228 H\n0.985010 0.105499 0.186772 H\n0.414444 0.285637 0.872098 H\n0.585557 0.785637 0.627902 H\n0.014990 0.894501 0.813228 H\n0.221398 0.908407 0.398136 N\n0.408531 0.148503 0.211123 N\n0.778602 0.408407 0.101864 N\n0.778603 0.091593 0.601864 N\n0.221398 0.591592 0.898136 N\n0.591469 0.648503 0.288877 N\n0.901597 0.846662 0.818804 N\n0.408531 0.351497 0.711123 N\n0.098403 0.153338 0.181196 N\n0.901597 0.653337 0.318804 N\n0.098403 0.346662 0.681196 N\n0.591469 0.851497 0.788877 N\n0.735377 0.437092 0.567271 O\n0.264623 0.562908 0.432729 O\n0.735377 0.062908 0.067271 O\n0.264623 0.937092 0.932729 O\n",
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{
"id": "jvasp-97386",
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