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{
"id": "jvasp-52963",
"created_at": "2022-09-04T14:37:05.436061Z",
"updated_at": "2022-09-04T14:37:05.436081Z",
"structure_string": "Ca6 Mn2 Co2 O12\n1.0\n6.332969 0.012767 -0.216970\n-0.224967 6.328985 -0.216970\n0.012296 0.012767 6.336673\nCa Mn Co O\n6 2 2 12\ndirect\n0.386863 0.113138 0.750000 Ca\n0.613138 0.886862 0.250000 Ca\n0.113138 0.750000 0.386862 Ca\n0.750000 0.386862 0.113138 Ca\n0.886863 0.250001 0.613138 Ca\n0.250000 0.613138 0.886862 Ca\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.954823 0.084848 0.286544 O\n0.213457 0.415153 0.545177 O\n0.545178 0.213457 0.415153 O\n0.286543 0.954822 0.084847 O\n0.786544 0.584847 0.454822 O\n0.454822 0.786544 0.584847 O\n0.915153 0.713456 0.045178 O\n0.584848 0.454823 0.786543 O\n0.084848 0.286544 0.954822 O\n0.415153 0.545178 0.213456 O\n0.713457 0.045178 0.915152 O\n0.045178 0.915153 0.713456 O\n",
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{
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"structure_string": "Mg2 H4 Se4 O12\n1.0\n0.000000 5.580969 0.007691\n5.183198 0.000000 0.000000\n0.000000 -5.460532 -9.159525\nMg H Se O\n2 4 4 12\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.698692 0.030861 0.467364 H\n0.698691 0.469139 0.967363 H\n0.301308 0.969139 0.532636 H\n0.301309 0.530862 0.032636 H\n0.321092 0.328892 0.333008 Se\n0.321092 0.171108 0.833008 Se\n0.678908 0.671109 0.666992 Se\n0.678908 0.828892 0.166992 Se\n0.685216 0.291293 0.922019 O\n0.685216 0.208707 0.422019 O\n0.729180 0.759215 0.024116 O\n0.729179 0.740786 0.524116 O\n0.270820 0.240785 0.975884 O\n0.153602 0.084736 0.216479 O\n0.846398 0.584736 0.283521 O\n0.846398 0.915265 0.783521 O\n0.153602 0.415265 0.716478 O\n0.314784 0.791293 0.577980 O\n0.270821 0.259215 0.475884 O\n0.314784 0.708707 0.077981 O\n",
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{
"id": "jvasp-49376",
"created_at": "2022-09-04T14:37:03.693859Z",
"updated_at": "2022-09-04T14:37:03.693870Z",
"structure_string": "Sr6 Sm2 Rh2 O12\n1.0\n6.856208 -0.003463 -0.196881\n-0.202516 6.853218 -0.196881\n-0.003364 -0.003463 6.859034\nSr Sm Rh O\n6 2 2 12\ndirect\n0.750000 0.380067 0.119933 Sr\n0.119933 0.750000 0.380067 Sr\n0.380067 0.119933 0.750000 Sr\n0.880067 0.250001 0.619933 Sr\n0.250000 0.619934 0.880067 Sr\n0.619933 0.880068 0.250000 Sr\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750001 0.750000 Sm\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500001 0.500000 Rh\n0.085570 0.291690 0.951015 O\n0.791690 0.585570 0.451015 O\n0.548985 0.208310 0.414430 O\n0.414430 0.548985 0.208310 O\n0.208310 0.414431 0.548985 O\n0.708311 0.048986 0.914430 O\n0.914430 0.708311 0.048985 O\n0.048985 0.914431 0.708310 O\n0.451015 0.791691 0.585570 O\n0.585570 0.451016 0.791690 O\n0.951015 0.085570 0.291690 O\n0.291690 0.951015 0.085570 O\n",
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{
"id": "jvasp-47567",
"created_at": "2022-09-04T14:37:05.109937Z",
"updated_at": "2022-09-04T14:37:05.109954Z",
"structure_string": "Li4 Cr2 Co4 O12\n1.0\n4.925396 0.014593 0.000000\n2.462823 4.280208 0.000000\n0.000000 0.000000 9.781134\nLi Cr Co O\n4 2 4 12\ndirect\n0.500000 0.161576 0.750000 Li\n0.500000 0.338423 0.250000 Li\n0.500000 0.661577 0.750000 Li\n0.500000 0.838424 0.250000 Li\n0.000000 0.000000 0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.329251 0.335375 0.000000 Co\n0.329251 0.835375 0.500000 Co\n0.670749 0.164625 0.500000 Co\n0.670749 0.664625 0.000000 Co\n0.657991 0.338939 0.894852 O\n0.657991 0.003070 0.105147 O\n0.342010 0.661061 0.105147 O\n0.342010 0.496930 0.605147 O\n0.342010 0.161060 0.394852 O\n-0.000000 0.164764 0.600076 O\n0.342009 0.996930 0.894852 O\n-0.000001 0.664764 0.899923 O\n-0.000000 0.335236 0.100076 O\n0.657990 0.503070 0.394852 O\n-0.000001 0.835236 0.399924 O\n0.657990 0.838939 0.605147 O\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:37:03.701621Z",
"updated_at": "2022-09-04T14:37:03.701639Z",
"structure_string": "Sr4 Nb4 O14\n1.0\n3.969284 0.000000 -0.586399\n0.000000 5.785362 0.000000\n-0.013801 -0.000000 13.633656\nSr Nb O\n4 4 14\ndirect\n0.551441 0.970194 0.102882 Sr\n0.448559 0.470194 0.897118 Sr\n0.706390 0.540301 0.412781 Sr\n0.293609 0.040301 0.587219 Sr\n0.941499 0.970450 0.883001 Nb\n0.162321 0.002578 0.324642 Nb\n0.837679 0.502577 0.675358 Nb\n0.058500 0.470451 0.117000 Nb\n0.650945 0.965216 0.301891 O\n0.349055 0.465216 0.698110 O\n0.113225 0.667159 0.226451 O\n0.451519 0.943617 0.903038 O\n0.990888 0.227102 0.981778 O\n0.783529 0.292411 0.567059 O\n0.216470 0.792410 0.432942 O\n0.199691 0.270754 0.399382 O\n0.800308 0.770754 0.600619 O\n0.091758 0.160336 0.183515 O\n0.908242 0.660336 0.816485 O\n0.548481 0.443617 0.096962 O\n0.009111 0.727102 0.018222 O\n0.886774 0.167159 0.773549 O\n",
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{
"id": "jvasp-29263",
"created_at": "2022-09-04T14:37:03.458105Z",
"updated_at": "2022-09-04T14:37:03.458129Z",
"structure_string": "Ag6 Sn2 P14\n1.0\n6.433146 -0.006981 0.000000\n-2.062736 6.260652 0.000000\n0.000000 0.000000 11.197836\nAg Sn P\n6 2 14\ndirect\n0.072372 0.325342 0.750000 Ag\n0.927628 0.674658 0.250000 Ag\n0.690244 0.316852 0.897694 Ag\n0.309756 0.683148 0.397693 Ag\n0.309756 0.683148 0.102307 Ag\n0.690244 0.316852 0.602307 Ag\n0.691882 0.959708 0.750000 Sn\n0.308118 0.040292 0.250000 Sn\n0.803110 0.715896 0.590221 P\n0.196890 0.284104 0.090222 P\n0.196890 0.284104 0.409779 P\n0.803110 0.715896 0.909779 P\n0.278627 0.195624 0.589977 P\n0.721373 0.804376 0.089977 P\n0.833415 0.159596 0.080251 P\n0.278627 0.195624 0.910024 P\n0.166584 0.840404 0.580251 P\n0.269347 0.723424 0.750000 P\n0.833415 0.159596 0.419749 P\n0.166584 0.840404 0.919750 P\n0.721373 0.804376 0.410023 P\n0.730653 0.276576 0.250000 P\n",
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{
"id": "jvasp-49186",
"created_at": "2022-09-04T14:37:04.515349Z",
"updated_at": "2022-09-04T14:37:04.515382Z",
"structure_string": "Ba2 Zn2 P4 O14\n1.0\n5.363478 0.007016 0.036530\n-0.518990 7.313214 -0.013344\n-0.368040 -1.676956 7.434417\nBa Zn P O\n2 2 4 14\ndirect\n0.794336 0.725869 0.570759 Ba\n0.205665 0.274131 0.429242 Ba\n0.793861 0.888406 0.107544 Zn\n0.206139 0.111593 0.892457 Zn\n0.705589 0.316034 0.099313 P\n0.294411 0.683965 0.900688 P\n0.292379 0.769405 0.288506 P\n0.707621 0.230594 0.711495 P\n0.061254 0.885438 0.299575 O\n0.938747 0.114561 0.700426 O\n0.535343 0.896265 0.299600 O\n0.464658 0.103735 0.700401 O\n0.268951 0.625801 0.093268 O\n0.731049 0.374199 0.906733 O\n0.567092 0.765300 0.897904 O\n0.291958 0.652829 0.430360 O\n0.432908 0.234700 0.102097 O\n0.111271 0.841282 0.904034 O\n0.218055 0.513206 0.756526 O\n0.781946 0.486794 0.243475 O\n0.708042 0.347171 0.569641 O\n0.888730 0.158718 0.095967 O\n",
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"formula_full": "Ba2 Zn2 P4 O14",
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{
"id": "jvasp-34302",
"created_at": "2022-09-04T14:37:03.763106Z",
"updated_at": "2022-09-04T14:37:03.763126Z",
"structure_string": "Ba8 B4 N8 O2\n1.0\n6.655295 0.000000 -3.080287\n-0.000000 7.364749 -0.000000\n0.003372 0.000000 8.737174\nBa B N O\n8 4 8 2\ndirect\n0.325135 0.500000 0.650271 Ba\n0.692069 0.807955 -0.000000 Ba\n0.307931 0.192046 -0.000000 Ba\n0.192069 0.692046 -0.000000 Ba\n0.825134 0.000000 0.650270 Ba\n0.674864 0.500000 0.349728 Ba\n0.807930 0.307955 -0.000000 Ba\n0.174865 0.000000 0.349728 Ba\n0.861887 0.500000 0.723775 B\n0.138113 0.500000 0.276224 B\n0.361887 0.000000 0.723775 B\n0.638112 0.000000 0.276224 B\n0.994946 0.371162 0.730706 N\n0.764238 0.128838 0.269292 N\n0.494946 0.128838 0.730706 N\n0.505053 0.871163 0.269292 N\n0.005053 0.628838 0.269293 N\n0.264238 0.371162 0.269293 N\n0.735761 0.628838 0.730706 N\n0.235760 0.871163 0.730707 N\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "jvasp-59074",
"created_at": "2022-09-04T14:36:58.097488Z",
"updated_at": "2022-09-04T14:36:58.097500Z",
"structure_string": "Rb12 Br8 O2\n1.0\n9.264329 0.045283 0.218368\n0.214346 9.261959 0.218368\n0.046117 0.045283 9.266787\nRb Br O\n12 8 2\ndirect\n0.220468 0.560708 0.429726 Rb\n0.720468 0.929726 0.060708 Rb\n0.060708 0.720467 0.929726 Rb\n0.439293 0.570274 0.779533 Rb\n0.570275 0.779533 0.439293 Rb\n0.779533 0.439292 0.570275 Rb\n0.929726 0.060707 0.720468 Rb\n0.070275 0.939292 0.279533 Rb\n0.939293 0.279533 0.070274 Rb\n0.560708 0.429726 0.220467 Rb\n0.429726 0.220467 0.560708 Rb\n0.279533 0.070274 0.939293 Rb\n0.878571 0.621429 0.250000 Br\n0.250001 0.878570 0.621430 Br\n0.621430 0.250000 0.878571 Br\n0.121430 0.378570 0.750000 Br\n0.750000 0.121429 0.378571 Br\n0.378571 0.750000 0.121430 Br\n0.250000 0.250000 0.250000 Br\n0.750001 0.750000 0.750001 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 22,
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"elements": [
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{
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"created_at": "2022-09-04T14:37:03.540404Z",
"updated_at": "2022-09-04T14:37:03.540436Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n3.894466 -0.249180 -0.520560\n-1.490020 4.498564 -0.001907\n-0.393737 0.143565 10.778183\nZn H C O\n1 10 7 4\ndirect\n0.156046 0.121790 0.186327 Zn\n0.440591 0.244354 0.553004 H\n0.374722 0.305380 0.788915 H\n0.833180 0.321954 0.839432 H\n0.071985 0.777161 0.707503 H\n0.614810 0.758085 0.656397 H\n0.573358 0.844550 0.879616 H\n0.019864 0.851149 0.932476 H\n0.704362 0.700805 0.426657 H\n0.160602 0.719157 0.484198 H\n0.889821 0.248876 0.610018 H\n0.827044 0.352036 0.353053 C\n0.869515 0.562636 0.462410 C\n0.733926 0.396253 0.578665 C\n0.779964 0.617204 0.686846 C\n0.667575 0.461247 0.807632 C\n0.727759 0.695951 0.911830 C\n0.605429 0.576943 0.034763 C\n0.717811 0.753113 0.132918 O\n0.081928 0.431143 0.286288 O\n0.537991 0.106048 0.330325 O\n0.373857 0.302588 0.034975 O\n",
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{
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"created_at": "2022-09-04T14:37:05.035577Z",
"updated_at": "2022-09-04T14:37:05.035614Z",
"structure_string": "K4 B4 S14\n1.0\n6.408078 -0.000000 2.208989\n2.920458 7.289569 1.927139\n-0.035559 0.050369 10.502274\nK B S\n4 4 14\ndirect\n0.869322 0.315565 0.477694 K\n0.130678 0.684436 0.522306 K\n0.662580 0.184436 0.022306 K\n0.337421 0.815565 0.977694 K\n0.841257 0.617431 0.149087 B\n0.607774 0.882569 0.350912 B\n0.158744 0.382569 0.850912 B\n0.392226 0.117431 0.649087 B\n0.095543 0.112116 0.730501 S\n0.061840 0.612116 0.230501 S\n0.148791 0.624859 0.839127 S\n0.387223 0.124859 0.339127 S\n0.851209 0.375141 0.160873 S\n0.612777 0.875141 0.660873 S\n0.841029 0.757650 0.973794 S\n0.572474 0.742350 0.526206 S\n0.457597 0.250000 0.750000 S\n0.427526 0.257650 0.473794 S\n0.904458 0.887884 0.269499 S\n0.938160 0.387884 0.769498 S\n0.542404 0.750000 0.250000 S\n0.158971 0.242350 0.026206 S\n",
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{
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"created_at": "2022-09-04T14:37:03.255400Z",
"updated_at": "2022-09-04T14:37:03.255429Z",
"structure_string": "Ba6 Na2 Ir2 O12\n1.0\n7.123308 -0.003472 -0.195872\n-0.201236 7.120466 -0.195872\n-0.003378 -0.003472 7.125999\nBa Na Ir O\n6 2 2 12\ndirect\n0.893404 0.606596 0.250000 Ba\n0.249999 0.893405 0.606596 Ba\n0.606595 0.250001 0.893405 Ba\n0.106595 0.393405 0.750000 Ba\n0.750000 0.106596 0.393405 Ba\n0.393404 0.750001 0.106596 Ba\n0.750000 0.750001 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500001 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.949461 0.267447 0.083238 O\n0.767446 0.449462 0.583238 O\n0.416762 0.232554 0.550539 O\n0.550539 0.416762 0.232554 O\n0.232554 0.550539 0.416762 O\n0.732554 0.916763 0.050539 O\n0.050538 0.732555 0.916762 O\n0.916762 0.050539 0.732554 O\n0.583238 0.767447 0.449462 O\n0.449461 0.583239 0.767446 O\n0.083238 0.949462 0.267446 O\n0.267446 0.083239 0.949461 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-Na-O",
"density": 6.645225739434842,
"density_atomic": 0.060870156107504216,
"volume": 361.4250629018477,
"volume_molar": 9.893420922667186,
"formula_full": "Ba6 Na2 Ir2 O12",
"formula_reduced": "Ba3NaIrO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.7389771827272726,
"spacegroup": 167
}
]
}