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{
"id": "jvasp-25772",
"created_at": "2022-09-04T14:37:49.721201Z",
"updated_at": "2022-09-04T14:37:49.721222Z",
"structure_string": "Na2 Ca2 C3 O9\n1.0\n4.981905 0.000000 0.000000\n0.000000 5.970168 -2.735072\n0.000000 -0.023104 6.566808\nNa Ca C O\n2 2 3 9\ndirect\n0.000000 0.925701 0.925701 Na\n0.500000 0.615482 0.615482 Na\n0.500000 0.212095 0.780186 Ca\n0.500000 0.780186 0.212094 Ca\n0.000000 0.876630 0.464228 C\n0.000000 0.464229 0.876630 C\n0.500000 0.224895 0.224895 C\n0.500000 0.414422 0.210230 O\n0.500000 0.210230 0.414422 O\n0.000000 0.885012 0.271780 O\n0.500000 0.038409 0.038409 O\n0.000000 0.271780 0.885012 O\n0.226495 0.869460 0.559061 O\n0.773506 0.559061 0.869460 O\n0.773506 0.869460 0.559061 O\n0.226495 0.559061 0.869460 O\n",
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{
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"structure_string": "Ba6 Co2 Sb4 O18\n1.0\n2.930853 -5.076386 -0.000000\n2.930853 5.076386 -0.000000\n-0.000000 0.000000 14.468340\nBa Co Sb O\n6 2 4 18\ndirect\n0.333332 0.666667 0.411914 Ba\n0.666667 0.333332 0.911914 Ba\n0.666667 0.333332 0.588086 Ba\n0.333332 0.666667 0.088086 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.333332 0.666667 0.649687 Sb\n0.666667 0.333332 0.149687 Sb\n0.666667 0.333332 0.350313 Sb\n0.333332 0.666667 0.850313 Sb\n0.516110 0.483889 0.250000 O\n0.967778 0.483888 0.250000 O\n0.516111 0.032221 0.250000 O\n0.483889 0.516110 0.750000 O\n0.164306 0.835693 0.580953 O\n0.835693 0.671387 0.080953 O\n0.328612 0.164306 0.080953 O\n0.671387 0.835693 0.580953 O\n0.671387 0.835693 0.919047 O\n0.835693 0.164306 0.419047 O\n0.835693 0.671387 0.419047 O\n0.835693 0.164306 0.080953 O\n0.328612 0.164306 0.419047 O\n0.483888 0.967778 0.750000 O\n0.164306 0.835693 0.919047 O\n0.164306 0.328612 0.919047 O\n0.164306 0.328612 0.580953 O\n0.032221 0.516111 0.750000 O\n",
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"volume": 430.5240090836708,
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"formula_full": "Ba6 Co2 Sb4 O18",
"formula_reduced": "Ba3CoSb2O9",
"formula_anonymous": "AB2C3D9",
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},
{
"id": "jvasp-23304",
"created_at": "2022-09-04T14:37:46.669817Z",
"updated_at": "2022-09-04T14:37:46.669843Z",
"structure_string": "Li4 V4 As4 O20\n1.0\n6.548522 -0.000000 0.000000\n0.000000 7.486835 0.000000\n0.000000 0.000000 7.547034\nLi V As O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.663422 0.227388 V\n0.750000 0.836579 0.727388 V\n0.250000 0.163422 0.272612 V\n0.750000 0.336578 0.772611 V\n0.750000 0.626690 0.127770 As\n0.750000 0.126689 0.372229 As\n0.250000 0.373311 0.872229 As\n0.250000 0.873311 0.627770 As\n0.750000 0.617785 0.677451 O\n0.250000 0.066124 0.504455 O\n0.750000 0.933876 0.495544 O\n0.250000 0.680497 0.501210 O\n0.750000 0.433876 0.004456 O\n0.750000 0.819504 0.001210 O\n0.541799 0.126040 0.231698 O\n0.250000 0.382215 0.322549 O\n0.750000 0.117785 0.822548 O\n0.958200 0.126040 0.231698 O\n0.041799 0.873960 0.768302 O\n0.458201 0.373960 0.731697 O\n0.958200 0.626041 0.268302 O\n0.458201 0.873960 0.768302 O\n0.250000 0.566124 0.995545 O\n0.541799 0.626041 0.268302 O\n0.041799 0.373960 0.731697 O\n0.250000 0.180497 -0.001210 O\n0.250000 0.882216 0.177451 O\n0.750000 0.319504 0.498790 O\n",
"nsites": 32,
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"formula_full": "Li4 V4 As4 O20",
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{
"id": "jvasp-29388",
"created_at": "2022-09-04T14:38:01.870376Z",
"updated_at": "2022-09-04T14:38:01.870395Z",
"structure_string": "Mn2 Sb2 S4 Br2\n1.0\n3.639706 -0.000000 -0.000000\n-1.819853 6.261624 -0.161851\n-0.000000 -0.095943 8.856506\nMn Sb S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.707434 0.414867 0.789683 Sb\n0.292567 0.585132 0.210318 Sb\n0.620922 0.241844 0.045274 S\n0.057620 0.115240 0.750324 S\n0.379080 0.758156 0.954727 S\n0.942382 0.884760 0.249676 S\n0.371924 0.743846 0.550691 Br\n0.628078 0.256154 0.449309 Br\n",
"nsites": 10,
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],
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{
"id": "jvasp-26354",
"created_at": "2022-09-04T14:37:38.431427Z",
"updated_at": "2022-09-04T14:37:38.431446Z",
"structure_string": "Ba2 Zn2 S2 O2\n1.0\n3.798708 -0.000000 -1.170840\n0.000000 6.156380 -0.000000\n0.013904 0.000000 6.792848\nBa Zn S O\n2 2 2 2\ndirect\n0.607290 0.250000 0.214581 Ba\n0.392708 0.750000 0.785419 Ba\n0.098929 0.750000 0.197857 Zn\n0.901071 0.250000 0.802143 Zn\n0.694289 0.750000 0.388577 S\n0.305711 0.250000 0.611424 S\n-0.000000 0.500000 -0.000000 O\n-0.000000 0.000000 -0.000000 O\n",
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"volume": 158.95973488447598,
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},
{
"id": "jvasp-38102",
"created_at": "2022-09-04T14:38:02.450234Z",
"updated_at": "2022-09-04T14:38:02.450261Z",
"structure_string": "Rb2 Tl1 Ga1 F6\n1.0\n0.000000 4.530323 4.530323\n4.530323 -0.000000 4.530323\n4.530323 4.530323 -0.000000\nRb Tl Ga F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.749999 0.749999 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ga\n0.287823 0.712176 0.712176 F\n0.287823 0.712176 0.287823 F\n0.712176 0.287823 0.712176 F\n0.712176 0.712176 0.287823 F\n0.287823 0.287823 0.712176 F\n0.712176 0.287823 0.287823 F\n",
"nsites": 10,
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},
{
"id": "jvasp-99290",
"created_at": "2022-09-04T14:37:46.688136Z",
"updated_at": "2022-09-04T14:37:46.688153Z",
"structure_string": "K12 V4 S8 O8\n1.0\n7.310451 0.000000 0.000000\n0.000000 9.520420 -4.319170\n0.000000 -0.054606 10.806155\nK V S O\n12 4 8 8\ndirect\n0.258340 0.054482 0.116788 K\n0.131481 0.320042 0.839947 K\n0.741659 0.945517 0.883212 K\n0.241660 0.554482 0.616788 K\n0.868519 0.679958 0.160053 K\n0.276258 0.439249 0.213058 K\n0.631481 0.179958 0.660053 K\n0.776258 0.060751 0.286942 K\n0.723742 0.560750 0.786942 K\n0.223742 0.939249 0.713058 K\n0.758340 0.445518 0.383212 K\n0.368519 0.820042 0.339947 K\n0.698211 0.338660 0.029663 V\n0.801789 0.838660 0.529663 V\n0.301789 0.661339 0.970337 V\n0.198211 0.161340 0.470337 V\n0.078549 0.767708 0.908533 S\n0.921451 0.232292 0.091468 S\n0.964000 0.307178 0.555733 S\n0.578549 0.732291 0.591468 S\n0.036000 0.692822 0.444268 S\n0.421451 0.267708 0.408532 S\n0.536000 0.807178 0.055732 S\n0.464000 0.192821 0.944268 S\n0.871169 0.979022 0.670336 O\n0.717208 0.893460 0.414040 O\n0.371169 0.520977 0.829664 O\n0.217208 0.606540 0.085960 O\n0.782792 0.393460 0.914040 O\n0.128831 0.020978 0.329664 O\n0.282792 0.106540 0.585960 O\n0.628831 0.479022 0.170336 O\n",
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},
{
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"created_at": "2022-09-04T14:37:40.190070Z",
"updated_at": "2022-09-04T14:37:40.190080Z",
"structure_string": "Ca3 Zn2 Cu2 P4\n1.0\n2.025100 -3.507576 -0.000000\n2.025100 3.507576 0.000000\n0.000000 -0.000000 14.622553\nCa Zn Cu P\n3 2 2 4\ndirect\n0.000000 0.000000 0.732655 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.267345 Ca\n0.333333 0.666667 0.436779 Zn\n0.666667 0.333333 0.563221 Zn\n0.333333 0.666667 0.865112 Cu\n0.666667 0.333333 0.134888 Cu\n0.333333 0.666667 0.133735 P\n0.666667 0.333333 0.866265 P\n0.333333 0.666667 0.611801 P\n0.666667 0.333333 0.388198 P\n",
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"formula_full": "Ca3 Zn2 Cu2 P4",
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},
{
"id": "jvasp-21126",
"created_at": "2022-09-04T14:37:40.140592Z",
"updated_at": "2022-09-04T14:37:40.140615Z",
"structure_string": "Tm1 Mn6 Ga2 Sn4\n1.0\n2.674262 -4.631957 0.000000\n2.674262 4.631957 0.000000\n-0.000000 0.000000 8.738650\nTm Mn Ga Sn\n1 6 2 4\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 -0.000000 0.234960 Mn\n-0.000000 0.500000 0.765040 Mn\n0.500000 0.500000 0.765040 Mn\n0.500000 0.500000 0.234960 Mn\n-0.000000 0.500000 0.234960 Mn\n0.500000 -0.000000 0.765040 Mn\n0.333333 0.666667 0.000000 Ga\n0.666667 0.333333 0.000000 Ga\n0.000000 0.000000 0.330850 Sn\n0.000000 0.000000 0.669149 Sn\n0.666667 0.333333 0.500000 Sn\n0.333333 0.666667 0.500000 Sn\n",
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"formula_full": "Tm1 Mn6 Ga2 Sn4",
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{
"id": "jvasp-25015",
"created_at": "2022-09-04T14:37:46.713828Z",
"updated_at": "2022-09-04T14:37:46.713846Z",
"structure_string": "K4 Sn1 Sb2 F14\n1.0\n6.714871 -0.004058 -0.019419\n-3.202407 6.730780 -0.022452\n-0.210850 -0.473142 7.588216\nK Sn Sb F\n4 1 2 14\ndirect\n0.282538 0.553201 0.145083 K\n0.851913 0.730206 0.413268 K\n0.717461 0.446799 0.854918 K\n0.148087 0.269794 0.586733 K\n0.000000 0.000000 0.000000 Sn\n0.402764 0.817168 0.688530 Sb\n0.597235 0.182832 0.311470 Sb\n0.594710 0.426306 0.181543 F\n0.405290 0.573695 0.818457 F\n0.154751 0.142404 0.229612 F\n0.080186 0.626961 0.672128 F\n0.845248 0.857596 0.770389 F\n0.052630 0.764432 0.063378 F\n0.714551 0.886792 0.122511 F\n0.947370 0.235568 0.936623 F\n0.721362 0.057083 0.509819 F\n0.429082 0.657517 0.480987 F\n0.285449 0.113208 0.877490 F\n0.919813 0.373039 0.327873 F\n0.278638 0.942917 0.490182 F\n0.570918 0.342483 0.519014 F\n",
"nsites": 21,
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],
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"volume": 342.73248870914625,
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"formula_full": "K4 Sn1 Sb2 F14",
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"spacegroup": 2
},
{
"id": "jvasp-59569",
"created_at": "2022-09-04T14:37:55.585111Z",
"updated_at": "2022-09-04T14:37:55.585145Z",
"structure_string": "Ba2 Nd1 Mo1 O6\n1.0\n5.265898 0.000000 3.040268\n1.755299 4.964736 3.040268\n0.000000 0.000000 6.080536\nBa Nd Mo O\n2 1 1 6\ndirect\n0.250000 0.249999 0.250000 Ba\n0.750000 0.750001 0.750001 Ba\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500001 0.500000 Mo\n0.270735 0.729267 0.729266 O\n0.270735 0.729267 0.270734 O\n0.729266 0.270733 0.729267 O\n0.270733 0.270733 0.729268 O\n0.729266 0.270733 0.270735 O\n0.729265 0.729267 0.270734 O\n",
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"spacegroup": 225
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{
"id": "jvasp-40905",
"created_at": "2022-09-04T14:37:38.067581Z",
"updated_at": "2022-09-04T14:37:38.067611Z",
"structure_string": "Li2 Nb2 P4 O14\n1.0\n0.000000 4.955068 0.001654\n8.594915 0.000000 0.000000\n0.000000 -2.267932 -6.788817\nLi Nb P O\n2 2 4 14\ndirect\n0.179179 0.206238 0.659678 Li\n0.820822 0.706238 0.340323 Li\n0.205762 0.554703 0.723058 Nb\n0.794239 0.054703 0.276943 Nb\n0.405780 0.879524 0.539686 P\n0.215997 0.264813 0.077875 P\n0.784004 0.764813 0.922126 P\n0.594221 0.379525 0.460315 P\n0.787199 0.523735 0.497512 O\n0.765880 0.228311 0.492534 O\n0.615385 0.879347 0.421097 O\n0.389896 0.116650 0.081954 O\n0.411811 0.391812 0.230839 O\n0.588190 0.891812 0.769162 O\n0.212802 0.023735 0.502489 O\n0.384617 0.379347 0.578904 O\n0.234121 0.728311 0.507467 O\n0.856526 0.843624 0.122400 O\n0.143475 0.343625 0.877601 O\n0.042159 0.734587 0.855722 O\n0.610105 0.616649 0.918047 O\n0.957842 0.234587 0.144279 O\n",
"nsites": 22,
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],
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}
]
}