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{
"id": "jvasp-52793",
"created_at": "2022-09-04T14:35:43.966275Z",
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"structure_string": "Mn2 P2 O8\n1.0\n-4.994958 0.049774 0.033184\n1.449670 4.863421 -0.010497\n-0.125788 -1.178794 -6.051149\nMn P O\n2 2 8\ndirect\n0.133186 0.732004 0.702128 Mn\n0.866814 0.267996 0.297873 Mn\n0.708493 0.145580 0.786169 P\n0.291508 0.854420 0.213832 P\n0.395678 0.077270 0.711958 O\n0.802443 0.882359 0.755809 O\n0.877009 0.347838 0.631225 O\n0.749918 0.316068 0.023314 O\n0.197557 0.117641 0.244193 O\n0.250083 0.683932 0.976687 O\n0.122992 0.652162 0.368777 O\n0.604322 0.922730 0.288043 O\n",
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{
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"structure_string": "Rb1 Ta1 P2 O8\n1.0\n5.050105 -0.023563 0.265079\n2.311766 4.489974 0.265079\n0.048045 0.029148 8.308713\nRb Ta P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Ta\n0.638881 0.638879 0.706766 P\n0.361122 0.361121 0.293234 P\n0.319209 0.319209 0.122950 O\n0.776678 0.303687 0.663064 O\n0.223324 0.696313 0.336935 O\n0.303688 0.776677 0.663064 O\n0.696315 0.223324 0.336935 O\n0.680793 0.680792 0.877050 O\n0.218527 0.218526 0.421090 O\n0.781476 0.781474 0.578910 O\n",
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{
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"structure_string": "Li2 B2 H8\n1.0\n2.093292 -3.625350 0.000000\n2.093292 3.625350 0.000000\n0.000000 0.000000 7.177873\nLi B H\n2 2 8\ndirect\n0.333262 0.666737 0.129335 Li\n0.666737 0.333262 0.629335 Li\n0.333370 0.666629 0.555297 B\n0.666629 0.333370 0.055297 B\n0.332932 0.667067 0.385569 H\n0.667067 0.332932 0.885569 H\n0.174835 0.349197 0.612578 H\n0.650802 0.825164 0.612578 H\n0.174840 0.825159 0.613141 H\n0.825164 0.650802 0.112578 H\n0.349197 0.174835 0.112578 H\n0.825159 0.174840 0.113142 H\n",
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"volume": 108.94455269628054,
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"formula_full": "Li2 B2 H8",
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{
"id": "jvasp-50343",
"created_at": "2022-09-04T14:35:46.062294Z",
"updated_at": "2022-09-04T14:35:46.062329Z",
"structure_string": "Pr2 Si2 O8\n1.0\n-3.623679 3.623679 3.242119\n3.623679 -3.623679 3.242119\n3.623679 3.623679 -3.242119\nPr Si O\n2 2 8\ndirect\n0.875000 0.125000 0.750000 Pr\n0.125000 0.875000 0.250000 Pr\n0.625000 0.375000 0.250000 Si\n0.375000 0.625000 0.750000 Si\n0.785101 0.359200 0.074099 O\n0.289001 0.214900 0.074099 O\n0.640800 0.214900 0.425901 O\n0.785101 0.711000 0.425901 O\n0.214899 0.289001 0.574099 O\n0.711000 0.785101 0.925901 O\n0.359200 0.785101 0.574099 O\n0.214899 0.640800 0.925901 O\n",
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{
"id": "jvasp-28638",
"created_at": "2022-09-04T14:35:41.441678Z",
"updated_at": "2022-09-04T14:35:41.441698Z",
"structure_string": "Te4 Mo3 W1 S4\n1.0\n3.371127 0.000004 -0.000008\n-1.685561 2.919488 -0.000034\n-0.000093 -0.000402 35.688851\nTe Mo W S\n4 3 1 4\ndirect\n0.333358 0.666710 0.335384 Te\n0.333357 0.666707 0.709591 Te\n0.333330 0.666664 0.228812 Te\n0.333347 0.666690 0.603635 Te\n0.333317 0.666634 0.094813 Mo\n0.333324 0.666647 0.469348 Mo\n0.666685 0.333365 0.656686 Mo\n0.666677 0.333353 0.282102 W\n0.666644 0.333289 0.052508 S\n0.666644 0.333295 0.427024 S\n0.666657 0.333312 0.137177 S\n0.666672 0.333332 0.511669 S\n",
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"chemical_system": "Mo-S-Te-W",
"density": 5.249072704888871,
"density_atomic": 0.03416383172336481,
"volume": 351.2486566837039,
"volume_molar": 17.627240435918164,
"formula_full": "Te4 Mo3 W1 S4",
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"formula_anonymous": "AB3C4D4",
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{
"id": "jvasp-29181",
"created_at": "2022-09-04T14:35:43.214295Z",
"updated_at": "2022-09-04T14:35:43.214325Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.418333 0.000000 0.000000\n-1.709167 2.960378 -0.000226\n0.000000 -0.003085 40.219834\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333425 0.666854 0.705971 Te\n0.666595 0.333192 0.421006 Te\n0.666635 0.333271 0.514531 Te\n0.333363 0.666731 0.612852 Te\n0.333326 0.666654 0.093915 Mo\n0.333265 0.666533 0.467812 W\n0.666661 0.333322 0.281621 W\n0.666734 0.333469 0.659692 W\n0.666649 0.333300 0.053387 Se\n0.666697 0.333395 0.134643 Se\n0.333340 0.666684 0.319028 S\n0.333302 0.666606 0.244288 S\n",
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"density_atomic": 0.029483527258348942,
"volume": 407.0069328832398,
"volume_molar": 20.425442000989527,
"formula_full": "Te4 Mo1 W3 Se2 S2",
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{
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"created_at": "2022-09-04T14:35:42.667878Z",
"updated_at": "2022-09-04T14:35:42.667906Z",
"structure_string": "Ca4 Sb4 Pt4\n1.0\n4.628154 -0.000000 0.000000\n0.000000 7.359112 0.000000\n0.000000 0.000000 7.978440\nCa Sb Pt\n4 4 4\ndirect\n0.749999 0.992818 0.301568 Ca\n0.250000 0.007182 0.698432 Ca\n0.749999 0.492818 0.198432 Ca\n0.250000 0.507182 0.801568 Ca\n0.749999 0.312066 0.590560 Sb\n0.250000 0.187934 0.090560 Sb\n0.250000 0.687934 0.409440 Sb\n0.749999 0.812066 0.909440 Sb\n0.250000 0.800090 0.084958 Pt\n0.250000 0.300090 0.415042 Pt\n0.749999 0.699910 0.584958 Pt\n0.749999 0.199910 0.915042 Pt\n",
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"volume": 271.7385148395218,
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"formula_full": "Ca4 Sb4 Pt4",
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{
"id": "jvasp-85573",
"created_at": "2022-09-04T14:35:46.285060Z",
"updated_at": "2022-09-04T14:35:46.285077Z",
"structure_string": "V4 O8\n1.0\n4.807336 1.016650 0.376056\n1.560643 4.690353 -0.164651\n1.390302 -0.562025 7.336824\nV O\n4 8\ndirect\n0.137911 0.724036 0.000699 V\n0.862089 0.275964 -0.000697 V\n0.319319 0.082985 0.249521 V\n0.680681 0.917013 0.750480 V\n0.826153 0.839380 0.525589 O\n0.173847 0.160619 0.474411 O\n0.285023 0.940470 0.830057 O\n0.714978 0.059529 0.169944 O\n0.587634 0.310502 0.847098 O\n0.412367 0.689496 0.152903 O\n0.947966 0.589797 0.848918 O\n0.052034 0.410202 0.151082 O\n",
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{
"id": "jvasp-28709",
"created_at": "2022-09-04T14:35:42.662781Z",
"updated_at": "2022-09-04T14:35:42.662801Z",
"structure_string": "Te4 Mo4 S4\n1.0\n3.369107 -0.000002 0.000007\n-1.684556 2.917735 -0.000040\n0.000076 -0.000429 35.701786\nTe Mo S\n4 4 4\ndirect\n0.333337 0.666680 0.335140 Te\n0.333361 0.666727 0.709632 Te\n0.333351 0.666698 0.229040 Te\n0.333339 0.666670 0.603665 Te\n0.333314 0.666630 0.094751 Mo\n0.333324 0.666646 0.469383 Mo\n0.666679 0.333355 0.282094 Mo\n0.666685 0.333365 0.656722 Mo\n0.666637 0.333269 0.052444 S\n0.666653 0.333300 0.427055 S\n0.666660 0.333326 0.137118 S\n0.666663 0.333327 0.511705 S\n",
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"formula_full": "Te4 Mo4 S4",
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{
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"created_at": "2022-09-04T14:35:46.166692Z",
"updated_at": "2022-09-04T14:35:46.166719Z",
"structure_string": "Ag8 Se4\n1.0\n4.598021 0.000000 0.000000\n0.000000 7.291458 0.000000\n0.000000 0.000000 7.716922\nAg Se\n8 4\ndirect\n0.005134 0.099535 0.249974 Ag\n0.994866 0.099535 0.750025 Ag\n0.500000 0.610927 0.000000 Ag\n0.494866 0.900465 0.249974 Ag\n0.000000 0.389073 0.000000 Ag\n0.000000 0.389042 0.500000 Ag\n0.505134 0.900465 0.750025 Ag\n0.500000 0.610958 0.500000 Ag\n0.520956 0.293547 0.250002 Se\n0.479044 0.293547 0.749998 Se\n0.020956 0.706453 0.749998 Se\n0.979044 0.706453 0.250002 Se\n",
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"formula_full": "Ag8 Se4",
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{
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"created_at": "2022-09-04T14:35:42.660132Z",
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"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.404395 -0.000140 0.000163\n-1.702318 2.948570 0.001017\n0.001682 0.013335 35.143388\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333174 0.666392 0.728524 Te\n0.666769 0.333365 0.413563 Te\n0.666413 0.332613 0.520327 Te\n0.333804 0.667627 0.621293 Te\n0.333202 0.666270 0.466975 Mo\n0.666567 0.333041 0.270455 Mo\n0.333310 0.666916 0.090581 W\n0.666917 0.333759 0.674970 W\n0.333009 0.665973 0.317367 Se\n0.333436 0.666791 0.223552 Se\n0.666958 0.334139 0.047671 S\n0.666448 0.333121 0.133471 S\n",
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{
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"structure_string": "Si4 Ni8\n1.0\n3.733554 -0.000000 0.000000\n0.000000 5.084831 0.000000\n0.000000 0.000000 7.074520\nSi Ni\n4 8\ndirect\n0.250000 0.782483 0.115162 Si\n0.749999 0.217517 0.884838 Si\n0.250000 0.282483 0.384838 Si\n0.749999 0.717516 0.615162 Si\n0.250000 0.960440 0.798882 Ni\n0.749999 0.039560 0.201118 Ni\n0.250000 0.460440 0.701118 Ni\n0.749999 0.539560 0.298882 Ni\n0.250000 0.832515 0.439439 Ni\n0.749999 0.167485 0.560561 Ni\n0.250000 0.332515 0.060561 Ni\n0.749999 0.667484 0.939439 Ni\n",
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]
}