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{
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{
"id": "jvasp-29070",
"created_at": "2022-09-04T14:37:35.668632Z",
"updated_at": "2022-09-04T14:37:35.668650Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386506 -0.000001 0.000003\n-1.693253 2.932802 -0.000012\n0.000036 -0.000123 36.128433\nTe Mo W Se\n2 2 2 6\ndirect\n0.333326 0.666651 0.334992 Te\n0.333330 0.666656 0.230188 Te\n0.333332 0.666641 0.091134 Mo\n0.333340 0.666690 0.474080 Mo\n0.666662 0.333321 0.282589 W\n0.666671 0.333348 0.655111 W\n0.333339 0.666685 0.701047 Se\n0.666659 0.333292 0.045420 Se\n0.666677 0.333361 0.428282 Se\n0.666668 0.333316 0.136941 Se\n0.666679 0.333365 0.519844 Se\n0.333337 0.666676 0.609121 Se\n",
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{
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"structure_string": "Nb2 Fe1 S4\n1.0\n3.349881 0.000000 0.000000\n-1.674940 2.901082 -0.000000\n-0.000000 -0.000000 11.858821\nNb Fe S\n2 1 4\ndirect\n0.000000 0.000000 0.256918 Nb\n0.000000 0.000000 0.743082 Nb\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.875657 S\n0.666667 0.333333 0.124343 S\n0.666667 0.333333 0.396215 S\n0.333333 0.666667 0.603785 S\n",
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{
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"created_at": "2022-09-04T14:37:44.722295Z",
"updated_at": "2022-09-04T14:37:44.722305Z",
"structure_string": "Mn2 Pt1 Rh1\n1.0\n-0.000003 3.077992 3.077989\n3.077992 -0.000002 3.077988\n3.077995 3.077994 -0.000005\nMn Pt Rh\n2 1 1\ndirect\n0.999998 0.000001 0.000001 Mn\n0.500002 0.500001 0.499998 Mn\n0.250000 0.250000 0.249999 Pt\n0.750001 0.750001 0.749998 Rh\n",
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"formula_full": "Mn2 Pt1 Rh1",
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{
"id": "jvasp-19617",
"created_at": "2022-09-04T14:38:30.930785Z",
"updated_at": "2022-09-04T14:38:30.930801Z",
"structure_string": "Th2 Ir4\n1.0\n4.736192 -0.000000 2.734442\n1.578730 4.465325 2.734442\n0.000000 -0.000000 5.468884\nTh Ir\n2 4\ndirect\n0.875000 0.874999 0.874999 Th\n0.125000 0.125000 0.125000 Th\n0.500000 0.000000 0.500000 Ir\n0.000000 0.499999 0.500000 Ir\n0.500000 0.499999 0.500000 Ir\n0.500000 0.499999 -0.000000 Ir\n",
"nsites": 6,
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"elements": [
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},
{
"id": "jvasp-47326",
"created_at": "2022-09-04T14:38:00.911847Z",
"updated_at": "2022-09-04T14:38:00.911865Z",
"structure_string": "Mn5 O7 F1\n1.0\n-3.036807 -1.753301 4.597195\n-3.036807 1.753301 -4.597195\n0.000000 -3.506602 -4.597195\nMn O F\n5 7 1\ndirect\n0.873220 0.629541 0.629540 Mn\n0.378534 0.621467 0.621466 Mn\n0.984941 0.015060 0.015059 Mn\n0.370460 0.629540 0.126781 Mn\n0.370460 0.126781 0.629540 Mn\n0.607632 0.816155 0.392369 O\n0.576802 0.860652 0.860651 O\n0.607631 0.392370 0.816154 O\n0.139349 0.860651 0.423199 O\n0.126919 0.873082 0.873081 O\n0.139349 0.423199 0.860651 O\n0.183846 0.392369 0.392369 O\n0.628552 0.371449 0.371448 F\n",
"nsites": 13,
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"elements": [
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"F"
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"density": 4.5869033273466515,
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{
"id": "jvasp-120008",
"created_at": "2022-09-04T14:38:37.065438Z",
"updated_at": "2022-09-04T14:38:37.065458Z",
"structure_string": "C1 Br1 N1\n1.0\n3.105814 1.793143 1.897704\n-3.105814 1.793143 1.897704\n0.000000 -3.586286 1.897704\nC Br N\n1 1 1\ndirect\n0.330502 0.330502 0.330502 C\n0.014185 0.014185 0.014182 Br\n0.535317 0.535317 0.535317 N\n",
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"formula_full": "C1 Br1 N1",
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{
"id": "jvasp-60751",
"created_at": "2022-09-04T14:35:57.012944Z",
"updated_at": "2022-09-04T14:35:57.012966Z",
"structure_string": "P4 W2 O16\n1.0\n4.918943 0.000000 -1.673803\n-0.491085 6.797925 -1.443191\n0.038258 0.006007 8.177187\nP W O\n4 2 16\ndirect\n0.659457 0.613724 0.318916 P\n0.662648 0.046369 0.325296 P\n0.340542 0.386276 0.681085 P\n0.337351 0.953631 0.674704 P\n0.900230 0.705581 0.800462 W\n0.099769 0.294419 0.199538 W\n0.240953 0.881050 0.481909 O\n0.851532 0.501209 0.229034 O\n0.757600 0.640611 0.515203 O\n0.242399 0.359389 0.484797 O\n0.013088 0.754038 0.026177 O\n0.759045 0.118950 0.518092 O\n0.623519 0.892211 0.777850 O\n0.377501 0.501209 0.229034 O\n0.148467 0.498791 0.770966 O\n0.622498 0.498791 0.770966 O\n0.845670 0.107789 0.222150 O\n0.373248 0.187547 0.746497 O\n0.154329 0.892211 0.777850 O\n0.376480 0.107789 0.222150 O\n0.626751 0.812453 0.253504 O\n-0.013089 0.245961 -0.026177 O\n",
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"elements": [
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"density": 4.531895881114178,
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"volume": 273.9166264647587,
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"formula_full": "P4 W2 O16",
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"spacegroup": 12
},
{
"id": "jvasp-29145",
"created_at": "2022-09-04T14:37:37.598587Z",
"updated_at": "2022-09-04T14:37:37.598607Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.381961 0.000000 -0.000000\n-1.690980 2.928828 -0.000009\n-0.000000 -0.000111 38.353537\nTe Mo W Se\n2 2 2 6\ndirect\n0.333358 0.666716 0.706447 Te\n0.333355 0.666713 0.608544 Te\n0.333307 0.666614 0.093919 Mo\n0.666692 0.333384 0.657561 Mo\n0.333313 0.666626 0.469639 W\n0.666688 0.333376 0.281795 W\n0.333355 0.666710 0.325100 Se\n0.666637 0.333274 0.050918 Se\n0.666648 0.333296 0.426355 Se\n0.666646 0.333290 0.137033 Se\n0.666649 0.333297 0.512937 Se\n0.333353 0.666708 0.238498 Se\n",
"nsites": 12,
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"elements": [
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"density": 5.632126196581158,
"density_atomic": 0.03158736231858223,
"volume": 379.8987670756109,
"volume_molar": 19.065032082331523,
"formula_full": "Te2 Mo2 W2 Se6",
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"formula_anonymous": "ABCD3",
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},
{
"id": "jvasp-41420",
"created_at": "2022-09-04T14:38:02.371462Z",
"updated_at": "2022-09-04T14:38:02.371482Z",
"structure_string": "Ta1 Zn1 Ru2\n1.0\n0.000171 3.095374 3.095374\n3.095374 0.000171 3.095374\n3.095374 3.095374 0.000171\nTa Zn Ru\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Ta\n0.750001 0.750001 0.750001 Zn\n0.000009 0.000009 0.000009 Ru\n0.499993 0.499993 0.499993 Ru\n",
"nsites": 4,
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{
"id": "jvasp-28846",
"created_at": "2022-09-04T14:37:01.066775Z",
"updated_at": "2022-09-04T14:37:01.066800Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.387679 0.000001 0.000000\n-1.693839 2.933795 -0.000011\n-0.000003 -0.000148 38.313212\nTe Mo W Se\n2 2 2 6\ndirect\n0.666641 0.333282 0.420479 Te\n0.666648 0.333294 0.518816 Te\n0.333314 0.666628 0.469660 Mo\n0.666683 0.333364 0.281743 Mo\n0.333311 0.666620 0.093939 W\n0.666692 0.333382 0.657558 W\n0.333354 0.666708 0.324978 Se\n0.333368 0.666734 0.700771 Se\n0.666639 0.333278 0.050720 Se\n0.666643 0.333285 0.137357 Se\n0.333349 0.666698 0.238574 Se\n0.333357 0.666714 0.614155 Se\n",
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{
"id": "jvasp-42250",
"created_at": "2022-09-04T14:36:20.905743Z",
"updated_at": "2022-09-04T14:36:20.905761Z",
"structure_string": "Li1 Mn2 Cr2 O8\n1.0\n5.681711 -0.009138 0.021528\n2.784026 5.029800 -0.009345\n2.760759 1.672450 4.757471\nLi Mn Cr O\n1 2 2 8\ndirect\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Cr\n0.000001 0.500000 -0.000001 Cr\n0.240269 0.788651 0.235824 O\n0.760374 0.767370 0.767363 O\n0.790005 0.234735 0.234762 O\n0.759714 0.764178 0.211355 O\n0.240287 0.235822 0.788644 O\n0.209996 0.765264 0.765237 O\n0.239627 0.232630 0.232636 O\n0.759733 0.211349 0.764175 O\n",
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{
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}