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{
"id": "jvasp-121964",
"created_at": "2022-09-04T14:38:54.089980Z",
"updated_at": "2022-09-04T14:38:54.090006Z",
"structure_string": "Ba1 Mn2 P2 O9\n1.0\n5.088396 0.022610 0.472033\n2.675231 4.328443 0.472033\n-0.168567 -0.094472 8.515679\nBa Mn P O\n1 2 2 9\ndirect\n0.906743 0.093257 -0.000000 Ba\n0.256858 0.450763 0.616998 Mn\n0.549237 0.743141 0.383002 Mn\n0.226794 0.444327 0.254087 P\n0.555673 0.773206 0.745912 P\n0.581875 0.418125 0.500000 O\n0.039404 0.533009 0.417486 O\n0.466991 0.960595 0.582514 O\n0.359777 0.658427 0.215473 O\n0.341573 0.640223 0.784526 O\n0.999680 0.511523 0.128724 O\n0.488476 0.000322 0.871276 O\n0.897357 0.498434 0.741251 O\n0.501567 0.102643 0.258748 O\n",
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{
"id": "jvasp-119239",
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"updated_at": "2022-09-04T14:38:49.137288Z",
"structure_string": "Sm3 Mg2 Ti1 S8\n1.0\n6.838787 -0.000031 3.948211\n2.279701 6.306787 3.948293\n-0.000008 0.000045 7.896613\nSm Mg Ti S\n3 2 1 8\ndirect\n0.500002 0.500010 0.499989 Sm\n0.499996 0.499994 -0.000000 Sm\n0.000001 0.499995 0.500007 Sm\n0.875540 0.873386 0.875538 Mg\n0.124460 0.126614 0.124462 Mg\n0.500003 0.999999 0.500003 Ti\n0.732001 0.771133 0.732007 S\n0.268005 0.228863 0.735142 S\n0.252386 0.742832 0.252385 S\n0.735143 0.228866 0.267996 S\n0.747608 0.257169 0.747605 S\n0.264857 0.771137 0.731999 S\n0.267996 0.228858 0.268005 S\n0.732006 0.771140 0.264857 S\n",
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{
"id": "jvasp-119589",
"created_at": "2022-09-04T14:38:53.972012Z",
"updated_at": "2022-09-04T14:38:53.972043Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n7.137852 -0.004376 2.363873\n6.573328 2.782139 2.363873\n0.030364 0.006152 9.959905\nLi Mn Co O\n7 2 3 12\ndirect\n0.162385 0.162385 0.255497 Li\n0.838279 0.838277 0.735944 Li\n0.499364 0.499363 0.277783 Li\n0.171955 0.171954 0.743627 Li\n0.833463 0.833461 0.256009 Li\n0.495027 0.495026 0.729077 Li\n-0.004938 -0.004938 0.503981 Li\n0.000480 0.000480 0.000268 Mn\n0.663077 0.663075 0.496559 Mn\n0.666743 0.666741 0.001167 Co\n0.336069 0.336068 0.501023 Co\n0.333771 0.333770 -0.001230 Co\n0.753181 0.753179 0.609531 O\n0.244457 0.244456 0.895597 O\n0.907412 0.907410 0.387177 O\n0.579795 0.579793 0.889596 O\n0.246740 0.246739 0.388568 O\n0.914905 0.914903 0.890074 O\n0.592436 0.592434 0.379386 O\n0.093179 0.093179 0.613704 O\n0.755905 0.755904 0.104652 O\n0.409812 0.409810 0.620545 O\n0.085810 0.085810 0.110796 O\n0.420705 0.420704 0.110670 O\n",
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"elements": [
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],
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"density_atomic": 0.1212935857545964,
"volume": 197.86701704538012,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
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{
"id": "jvasp-121322",
"created_at": "2022-09-04T14:38:54.073910Z",
"updated_at": "2022-09-04T14:38:54.073936Z",
"structure_string": "Ba6 U2 Ag2 S12\n1.0\n8.471208 0.004042 -0.395119\n-0.414166 8.461078 -0.395119\n0.003847 0.004042 8.480416\nBa U Ag S\n6 2 2 12\ndirect\n0.375455 0.124545 0.750000 Ba\n0.750000 0.375455 0.124545 Ba\n0.124545 0.750000 0.375455 Ba\n0.250000 0.624545 0.875455 Ba\n0.875455 0.250000 0.624545 Ba\n0.624545 0.875455 0.250000 Ba\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.951617 0.083832 0.295309 S\n0.583832 0.451617 0.795309 S\n0.451617 0.795309 0.583832 S\n0.795309 0.583832 0.451617 S\n0.916168 0.704691 0.048383 S\n0.204692 0.416168 0.548383 S\n0.048383 0.916168 0.704692 S\n0.416168 0.548383 0.204691 S\n0.548383 0.204691 0.416168 S\n0.295308 0.951617 0.083832 S\n0.704692 0.048383 0.916169 S\n0.083832 0.295308 0.951618 S\n",
"nsites": 22,
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"elements": [
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{
"id": "jvasp-99358",
"created_at": "2022-09-04T14:36:07.513679Z",
"updated_at": "2022-09-04T14:36:07.513705Z",
"structure_string": "Mg2 Ti4 P4 O20\n1.0\n7.406678 -0.059884 0.000000\n-3.749494 6.435233 0.000000\n0.000000 0.000000 7.421734\nMg Ti P O\n2 4 4 20\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500000 0.500000 Mg\n0.024666 0.292066 0.722330 Ti\n0.975335 0.707935 0.277669 Ti\n0.524667 0.792066 0.777669 Ti\n0.475334 0.207934 0.222331 Ti\n0.750266 0.994368 0.376472 P\n0.250266 0.494368 0.123527 P\n0.249735 0.005632 0.623527 P\n0.749735 0.505633 0.876472 P\n0.097749 0.313961 0.998006 O\n0.369548 0.927265 0.736681 O\n0.902252 0.686039 0.001994 O\n0.228678 -0.003154 0.161322 O\n0.869548 0.427266 0.763318 O\n0.919241 0.176899 0.489710 O\n0.728678 0.496846 0.338677 O\n0.580760 0.323102 0.989709 O\n0.771323 0.003155 0.838677 O\n0.630453 0.072735 0.263318 O\n0.597749 0.813961 0.501993 O\n0.852943 0.911619 0.246412 O\n0.402252 0.186039 0.498006 O\n0.352942 0.411619 0.253588 O\n0.080760 0.823101 0.510290 O\n0.147058 0.088381 0.753588 O\n0.647059 0.588381 0.746411 O\n0.130453 0.572734 0.236682 O\n0.271323 0.503154 0.661322 O\n0.419241 0.676899 0.010290 O\n",
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],
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"density_atomic": 0.08520770005961985,
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"formula_full": "Mg2 Ti4 P4 O20",
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"formula_anonymous": "AB2C2D10",
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{
"id": "jvasp-99968",
"created_at": "2022-09-04T14:36:34.919133Z",
"updated_at": "2022-09-04T14:36:34.919168Z",
"structure_string": "Li2 Nb2 O4 F2\n1.0\n4.706328 -0.005399 2.435144\n1.831871 4.335182 2.435144\n0.011046 0.007315 5.609363\nLi Nb O F\n2 2 4 2\ndirect\n0.727462 0.331676 0.676402 Li\n0.331676 0.727461 0.176403 Li\n0.493266 0.997956 0.520095 Nb\n0.997957 0.493265 0.020096 Nb\n0.621644 0.700534 0.315164 O\n0.241989 0.358308 0.276329 O\n0.358309 0.241989 0.776329 O\n0.700535 0.621644 0.815163 O\n0.921644 0.061522 0.278004 F\n0.061522 0.921644 0.778004 F\n",
"nsites": 10,
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{
"id": "jvasp-47552",
"created_at": "2022-09-04T14:36:35.036654Z",
"updated_at": "2022-09-04T14:36:35.036669Z",
"structure_string": "Li2 V2 Si2 O8\n1.0\n-0.000000 3.897442 3.897442\n4.197291 -0.091294 3.988737\n4.197291 3.988737 -0.091294\nLi V Si O\n2 2 2 8\ndirect\n0.006042 0.993960 0.993960 Li\n0.243960 0.256040 0.256040 Li\n0.625001 0.625000 0.125000 V\n0.625001 0.125000 0.625000 V\n0.625001 0.625000 0.625000 Si\n0.125001 0.625000 0.625000 Si\n0.831157 0.411425 0.411425 O\n0.345993 0.411425 0.411425 O\n0.380316 0.830594 0.408776 O\n0.869686 0.841224 0.419406 O\n0.869686 0.419406 0.841224 O\n0.380316 0.408776 0.830594 O\n0.418845 0.838574 0.838574 O\n0.904009 0.838574 0.838574 O\n",
"nsites": 14,
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],
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"density_atomic": 0.10487834757233605,
"volume": 133.48799179300576,
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"formula_full": "Li2 V2 Si2 O8",
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{
"id": "jvasp-28469",
"created_at": "2022-09-04T14:36:34.898878Z",
"updated_at": "2022-09-04T14:36:34.898895Z",
"structure_string": "Te4 Mo2 W1 Se2\n1.0\n3.488912 0.000000 0.000000\n-1.744456 3.018151 0.141786\n0.000000 1.043684 20.988232\nTe Mo W Se\n4 2 1 2\ndirect\n0.804462 0.608926 0.933232 Te\n0.587545 0.175091 0.584307 Te\n0.745339 0.490679 0.109331 Te\n0.528123 0.056247 0.761205 Te\n0.441567 0.883137 0.021297 Mo\n0.667246 0.334494 0.346894 Mo\n0.224480 0.448961 0.672800 W\n0.307864 0.615732 0.424453 Se\n0.359962 0.719926 0.269325 Se\n",
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"formula_full": "Te4 Mo2 W1 Se2",
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{
"id": "jvasp-99334",
"created_at": "2022-09-04T14:36:34.877320Z",
"updated_at": "2022-09-04T14:36:34.877350Z",
"structure_string": "K2 U4 P6 O24\n1.0\n8.123001 -0.025991 5.624138\n2.932834 7.575111 5.624138\n-0.038064 -0.025991 9.879910\nK U P O\n2 4 6 24\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.850669 0.850669 0.850670 U\n0.149330 0.149330 0.149331 U\n0.649330 0.649330 0.649331 U\n0.350669 0.350670 0.350670 U\n0.750000 0.043989 0.456011 P\n0.250000 0.956011 0.543989 P\n0.043989 0.456011 0.750000 P\n0.543989 0.250000 0.956011 P\n0.956011 0.543989 0.250000 P\n0.456011 0.750000 0.043989 P\n0.884371 0.486987 0.728083 O\n0.085765 0.929455 0.711178 O\n0.384371 0.228083 0.986987 O\n0.429455 0.585765 0.211178 O\n0.228082 0.986987 0.384371 O\n0.115629 0.513013 0.271917 O\n0.513013 0.271917 0.115630 O\n0.788823 0.570545 0.414235 O\n0.711178 0.085765 0.929455 O\n0.570545 0.414235 0.788823 O\n0.271917 0.115629 0.513013 O\n0.986987 0.384371 0.228083 O\n0.615629 0.771917 0.013014 O\n0.211177 0.429455 0.585765 O\n0.070545 0.288823 0.914235 O\n0.414235 0.788823 0.570545 O\n0.728082 0.884371 0.486988 O\n0.771917 0.013013 0.615629 O\n0.585765 0.211177 0.429455 O\n0.929455 0.711177 0.085766 O\n0.288822 0.914235 0.070545 O\n0.486987 0.728083 0.884371 O\n0.013013 0.615629 0.771917 O\n0.914235 0.070545 0.288823 O\n",
"nsites": 36,
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"elements": [
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},
{
"id": "jvasp-19270",
"created_at": "2022-09-04T14:36:35.055649Z",
"updated_at": "2022-09-04T14:36:35.055670Z",
"structure_string": "Mg4 Nb4 Co2 O16\n1.0\n-5.161311 0.000146 -0.020459\n-0.000322 -5.982241 -0.002007\n0.121360 2.987799 9.464683\nMg Nb Co O\n4 4 2 16\ndirect\n0.753635 0.588176 0.457932 Mg\n0.747703 0.129803 0.541146 Mg\n0.247710 0.411432 0.541157 Mg\n0.253644 0.869813 0.457955 Mg\n0.748126 0.716824 0.771543 Nb\n0.753226 0.944799 0.227548 Nb\n0.253214 0.282803 0.227548 Nb\n0.248107 0.054829 0.771551 Nb\n0.250675 0.639203 0.999548 Co\n0.750652 0.360433 0.999542 Co\n0.888111 0.453009 0.618817 O\n0.613226 0.833716 0.380271 O\n0.113231 0.546609 0.380278 O\n0.388112 0.165895 0.618823 O\n0.043962 0.084094 0.373803 O\n0.457373 0.709865 0.625289 O\n0.081998 0.321347 0.884501 O\n0.910459 0.183102 0.135944 O\n0.919331 0.678287 0.114590 O\n0.582009 0.563280 0.884502 O\n0.590866 0.046722 0.863153 O\n0.957372 0.915525 0.625297 O\n0.410468 0.952911 0.135942 O\n0.090877 0.816535 0.863157 O\n0.419314 0.436358 0.114589 O\n0.543961 0.289756 0.373807 O\n",
"nsites": 26,
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],
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"formula_full": "Mg4 Nb4 Co2 O16",
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{
"id": "jvasp-90489",
"created_at": "2022-09-04T14:36:20.578309Z",
"updated_at": "2022-09-04T14:36:20.578334Z",
"structure_string": "Fe1 H4 Cl2 O2\n1.0\n3.516069 0.045247 -0.326612\n-0.609412 5.500851 -0.784600\n0.053935 -0.036324 5.589463\nFe H Cl O\n1 4 2 2\ndirect\n-0.000000 -0.000002 0.000002 Fe\n0.836351 0.224077 0.602153 H\n0.163649 0.397846 0.775924 H\n0.836353 0.602155 0.224078 H\n0.163647 0.775922 0.397846 H\n0.556326 0.244142 0.244142 Cl\n0.443672 0.755858 0.755858 Cl\n1.000000 0.757616 0.242384 O\n-0.000001 0.242388 0.757612 O\n",
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],
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"volume": 108.24955554065345,
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{
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"created_at": "2022-09-04T14:36:20.530974Z",
"updated_at": "2022-09-04T14:36:20.531011Z",
"structure_string": "Ba4 Fe4 Si16 O40\n1.0\n7.587738 0.000000 0.000000\n-0.000000 7.587738 -0.000000\n0.000000 0.000000 16.266417\nBa Fe Si O\n4 4 16 40\ndirect\n0.250000 0.750000 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.000000 Ba\n0.750000 0.250000 0.500000 Ba\n0.250000 0.250000 0.089352 Fe\n0.750000 0.750000 0.410648 Fe\n0.750000 0.750000 0.910649 Fe\n0.250000 0.250000 0.589352 Fe\n0.935301 0.517375 0.653904 Si\n0.564699 0.982626 0.653904 Si\n0.017375 0.435301 0.846096 Si\n0.517375 0.564699 0.653904 Si\n0.982626 0.935301 0.653904 Si\n0.435301 0.482626 0.846096 Si\n0.064699 0.017375 0.846096 Si\n0.482626 0.064699 0.846096 Si\n0.435301 0.017375 0.346096 Si\n0.982626 0.564699 0.153904 Si\n0.482626 0.435301 0.346096 Si\n0.017375 0.064699 0.346096 Si\n0.935301 0.982626 0.153904 Si\n0.564699 0.517375 0.153904 Si\n0.517375 0.935301 0.153904 Si\n0.064699 0.482626 0.346096 Si\n0.501706 0.721428 0.136074 O\n0.998295 0.778572 0.136074 O\n0.221428 0.001706 0.363926 O\n0.721428 0.998295 0.136074 O\n0.778572 0.501706 0.136074 O\n0.498295 0.221428 0.363926 O\n0.278572 0.498295 0.363926 O\n0.998295 0.721428 0.636074 O\n0.026750 0.386110 0.589304 O\n0.471793 0.528208 0.750000 O\n0.473250 0.113890 0.589304 O\n0.886110 0.526750 0.910696 O\n0.386110 0.473250 0.589304 O\n0.113890 0.026750 0.589304 O\n0.973250 0.886110 0.910696 O\n0.526750 0.613890 0.910696 O\n0.613890 0.973250 0.910696 O\n0.973250 0.613890 0.410696 O\n0.526750 0.886110 0.410696 O\n0.113890 0.473250 0.089304 O\n0.613890 0.526750 0.410696 O\n0.886110 0.973250 0.410696 O\n0.026750 0.113890 0.089304 O\n0.028207 0.971793 0.750000 O\n0.473250 0.386110 0.089304 O\n0.386110 0.026750 0.089304 O\n0.501706 0.778572 0.636074 O\n0.221428 0.498295 0.863926 O\n0.721428 0.501706 0.636074 O\n0.778572 0.998295 0.636074 O\n0.001706 0.221428 0.863926 O\n0.498295 0.278572 0.863926 O\n0.278572 0.001706 0.863926 O\n0.471793 0.971793 0.250000 O\n0.528208 0.471793 0.250000 O\n0.971793 0.028207 0.250000 O\n0.028207 0.528208 0.250000 O\n0.528208 0.028207 0.750000 O\n0.001706 0.278572 0.363926 O\n0.971793 0.471793 0.750000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"Si",
"O"
],
"chemical_system": "Ba-Fe-O-Si",
"density": 3.3015637168093437,
"density_atomic": 0.06833818172871135,
"volume": 936.5189178440093,
"volume_molar": 8.812263668217968,
"formula_full": "Ba4 Fe4 Si16 O40",
"formula_reduced": "BaFe(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy_above_hull": 2.934095679375,
"spacegroup": 130
}
]
}