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{
"id": "jvasp-119518",
"created_at": "2022-09-04T14:38:53.051840Z",
"updated_at": "2022-09-04T14:38:53.051868Z",
"structure_string": "Ca4 Al2 Ag2 O10\n1.0\n5.045724 0.036456 -1.732622\n-0.687724 5.546235 -1.881843\n0.079745 -0.226097 8.541183\nCa Al Ag O\n4 2 2 10\ndirect\n0.127735 0.663832 0.235766 Ca\n0.403884 0.931224 0.764967 Ca\n0.903815 0.338518 0.764959 Ca\n0.627843 0.076702 0.235804 Ca\n0.282239 0.333321 0.500059 Al\n0.782211 0.671463 0.499977 Al\n0.505748 0.503369 0.000260 Ag\n0.005782 0.001676 0.000264 Ag\n0.208060 0.322426 0.031791 O\n0.311251 0.801034 0.970143 O\n0.794796 0.926395 0.686941 O\n0.111606 0.077613 0.312184 O\n0.614301 0.403494 0.499844 O\n0.611633 0.739039 0.311959 O\n0.114303 0.601081 0.499862 O\n0.708158 0.214215 0.031810 O\n0.295053 0.265576 0.687184 O\n0.811240 0.673903 0.970105 O\n",
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"formula_full": "Ca4 Al2 Ag2 O10",
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{
"id": "jvasp-9876",
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"updated_at": "2022-09-04T14:38:04.012811Z",
"structure_string": "Ca4 Al2 Bi2 O10\n1.0\n5.638342 0.001978 0.012320\n-0.002088 5.982553 -0.000935\n-2.595727 -2.990955 7.751671\nCa Al Bi O\n4 2 2 10\ndirect\n0.832713 0.390523 0.757832 Ca\n0.587613 0.169770 0.289353 Ca\n0.087607 0.618850 0.289361 Ca\n0.332691 0.866570 0.757832 Ca\n0.725412 0.821617 0.515795 Al\n0.225418 0.193423 0.515788 Al\n0.477769 0.490225 0.994991 Bi\n0.977761 0.004026 0.994998 Bi\n0.643445 0.165031 0.869425 O\n0.885884 0.641942 0.034514 O\n0.213619 0.275986 0.336337 O\n0.868421 0.748029 0.702224 O\n0.418316 0.937063 0.492446 O\n0.368408 0.453450 0.702214 O\n0.918324 0.054624 0.492445 O\n0.143452 0.203652 0.869440 O\n0.713620 0.559607 0.336344 O\n0.385877 0.891823 0.034513 O\n",
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"elements": [
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"density_atomic": 0.06879352064623936,
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"volume_molar": 8.753935986163551,
"formula_full": "Ca4 Al2 Bi2 O10",
"formula_reduced": "Ca2AlBiO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 9
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{
"id": "jvasp-119243",
"created_at": "2022-09-04T14:38:26.642222Z",
"updated_at": "2022-09-04T14:38:26.642243Z",
"structure_string": "Ca4 Al2 Co2 O10\n1.0\n4.923781 -0.043712 -1.660218\n-0.577809 5.150446 -1.847419\n0.058227 0.045821 8.302747\nCa Al Co O\n4 2 2 10\ndirect\n0.116596 0.641544 0.218731 Ca\n0.398079 0.923004 0.781682 Ca\n0.898052 0.362354 0.781659 Ca\n0.616610 0.080904 0.218740 Ca\n0.293891 0.326390 0.500205 Al\n0.793904 0.677530 0.500207 Al\n0.496906 0.501950 0.000195 Co\n0.996916 0.001949 0.000195 Co\n0.262831 0.260834 0.025618 O\n0.237337 0.742988 0.974785 O\n0.822922 0.922319 0.706443 O\n0.116681 0.081594 0.293965 O\n0.635653 0.386847 0.500205 O\n0.616701 0.716112 0.293987 O\n0.135665 0.617064 0.500213 O\n0.762836 0.268485 0.025614 O\n0.322914 0.287803 0.706428 O\n0.737357 0.735494 0.974801 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Al-Ca-Co-O",
"density": 3.867378543678905,
"density_atomic": 0.08518348938561524,
"volume": 211.30855439034906,
"volume_molar": 7.06961032405999,
"formula_full": "Ca4 Al2 Co2 O10",
"formula_reduced": "Ca2AlCoO5",
"formula_anonymous": "ABC2D5",
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{
"id": "jvasp-9849",
"created_at": "2022-09-04T14:38:11.448225Z",
"updated_at": "2022-09-04T14:38:11.448252Z",
"structure_string": "Ca4 Al2 Co2 O10\n1.0\n5.203116 0.000309 -0.000342\n-0.000332 5.504773 -0.011894\n-2.600949 -2.736528 7.419664\nCa Al Co O\n4 2 2 10\ndirect\n0.897605 0.358606 0.781463 Ca\n0.615975 0.076945 0.218129 Ca\n0.115972 0.637487 0.218131 Ca\n0.397611 0.919151 0.781466 Ca\n0.794016 0.673831 0.499800 Al\n0.294010 0.322263 0.499792 Al\n0.496510 0.498046 0.999792 Co\n0.996511 0.998043 0.999793 Co\n0.237045 0.739213 0.975020 O\n0.261929 0.256772 0.024571 O\n0.116740 0.078047 0.293329 O\n0.823233 0.918044 0.706269 O\n0.136054 0.613615 0.499796 O\n0.323218 0.284505 0.706256 O\n0.636053 0.382478 0.499794 O\n0.737043 0.732101 0.975020 O\n0.616741 0.711597 0.293343 O\n0.761925 0.264095 0.024569 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Al-Ca-Co-O",
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"density_atomic": 0.08476987941134038,
"volume": 212.33957302989847,
"volume_molar": 7.104104431690825,
"formula_full": "Ca4 Al2 Co2 O10",
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"formula_anonymous": "ABC2D5",
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"spacegroup": 46
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{
"id": "jvasp-9851",
"created_at": "2022-09-04T14:38:05.982486Z",
"updated_at": "2022-09-04T14:38:05.982505Z",
"structure_string": "Ca4 Al2 Cr2 O10\n1.0\n5.357905 0.002200 -0.001462\n-0.002473 5.662942 -0.000692\n-2.675751 -2.831780 7.079650\nCa Al Cr O\n4 2 2 10\ndirect\n0.102244 0.576762 0.215397 Ca\n0.386744 0.861218 0.784306 Ca\n0.886720 0.423238 0.784306 Ca\n0.602219 0.138791 0.215405 Ca\n0.207990 0.172749 0.499849 Al\n0.707973 0.827266 0.499851 Al\n0.506083 0.500003 0.999851 Cr\n0.006079 -0.000000 0.999850 Cr\n0.769652 0.772776 0.035865 O\n0.733780 0.227359 0.963887 O\n0.881642 0.785083 0.712560 O\n0.169035 0.214927 0.287149 O\n0.876979 0.103058 0.499854 O\n0.668971 0.572377 0.287145 O\n0.376965 0.896955 0.499846 O\n0.269621 0.763210 0.035806 O\n0.381727 0.427632 0.712558 O\n0.233762 0.236655 0.963844 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.6976973522434573,
"density_atomic": 0.0838087861640758,
"volume": 214.77461760107923,
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"formula_full": "Ca4 Al2 Cr2 O10",
"formula_reduced": "Ca2AlCrO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 46
},
{
"id": "jvasp-9846",
"created_at": "2022-09-04T14:38:05.685238Z",
"updated_at": "2022-09-04T14:38:05.685259Z",
"structure_string": "Ca4 Al2 Fe2 O10\n1.0\n-5.226241 0.000360 -0.000222\n-0.000363 -5.509247 -0.001530\n2.612882 2.752412 7.466850\nCa Al Fe O\n4 2 2 10\ndirect\n0.105146 0.580316 0.220380 Ca\n0.384838 0.859975 0.779702 Ca\n0.884837 0.419725 0.779702 Ca\n0.605146 0.140063 0.220380 Ca\n0.210767 0.176871 0.500038 Al\n0.710767 0.823166 0.500043 Al\n0.504851 0.500017 0.000038 Fe\n0.004851 0.000019 0.000037 Fe\n0.764473 0.764627 0.022880 O\n0.741743 0.235517 0.977197 O\n0.887045 0.785131 0.704932 O\n0.182180 0.214916 0.295154 O\n0.869985 0.114293 0.500039 O\n0.682179 0.580234 0.295152 O\n0.369985 0.885745 0.500039 O\n0.264474 0.758251 0.022881 O\n0.387046 0.419802 0.704934 O\n0.241744 0.241680 0.977197 O\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.08373447844513587,
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"formula_full": "Ca4 Al2 Fe2 O10",
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},
{
"id": "jvasp-97930",
"created_at": "2022-09-04T14:35:57.310612Z",
"updated_at": "2022-09-04T14:35:57.310624Z",
"structure_string": "Ca4 Al2 H20 Cl2 O16\n1.0\n10.461348 -0.000000 -2.041681\n0.470472 3.101670 7.913087\n0.470472 -3.101670 7.913087\nCa Al H Cl O\n4 2 20 2 16\ndirect\n0.823797 0.501259 0.578177 Ca\n0.676203 0.921824 -0.001259 Ca\n0.176203 0.498741 0.421824 Ca\n0.323797 0.078177 0.001259 Ca\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.442553 0.398344 0.241310 H\n0.057447 0.258690 0.101656 H\n0.557447 0.601656 0.758691 H\n0.942553 0.741310 0.898345 H\n0.115055 0.196634 0.353064 H\n0.615055 0.853064 0.696634 H\n0.884945 0.803366 0.646937 H\n0.882931 0.432801 0.292789 H\n0.617069 0.207211 0.067200 H\n0.384945 0.146936 0.303366 H\n0.382930 0.792789 -0.067199 H\n0.117069 0.567200 0.707211 H\n0.992458 0.238597 0.141203 H\n0.492458 0.641203 0.738597 H\n0.007541 0.761404 0.858798 H\n0.507542 0.358798 0.261403 H\n0.817183 0.979442 0.399691 H\n0.682817 0.100309 0.520558 H\n0.182816 0.020558 0.600309 H\n0.317183 -0.100309 0.479442 H\n0.750000 0.321716 0.178284 Cl\n0.250000 0.678284 0.821717 Cl\n0.389886 0.688768 0.230543 O\n0.850022 0.821582 0.522985 O\n0.889886 0.730543 0.188768 O\n0.610113 0.311232 0.769458 O\n0.110113 0.269458 0.811232 O\n0.649977 0.977015 0.678419 O\n0.937991 0.486877 0.350817 O\n0.858523 0.133281 0.895291 O\n0.062008 0.513123 0.649184 O\n0.437991 0.850816 -0.013123 O\n0.141477 0.866719 0.104709 O\n0.358523 0.395291 0.633281 O\n0.641477 0.604709 0.366719 O\n0.149977 0.178419 0.477015 O\n0.562009 0.149184 0.013123 O\n0.350023 0.022985 0.321581 O\n",
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"elements": [
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],
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"density_atomic": 0.08469995680578979,
"volume": 519.4807843986092,
"volume_molar": 7.109969104008265,
"formula_full": "Ca4 Al2 H20 Cl2 O16",
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{
"id": "jvasp-98330",
"created_at": "2022-09-04T14:35:52.279831Z",
"updated_at": "2022-09-04T14:35:52.279855Z",
"structure_string": "Ca4 Al2 H22 C1 O20\n1.0\n5.706138 0.013519 0.748200\n0.857457 7.597689 3.467082\n0.061282 -0.088358 9.700647\nCa Al H C O\n4 2 22 1 20\ndirect\n0.523471 0.117126 0.802988 Ca\n0.481223 0.883980 0.196058 Ca\n0.016522 0.619706 0.310569 Ca\n0.978684 0.378706 0.698460 Ca\n0.003949 0.997270 0.000696 Al\n0.495803 0.502730 0.504932 Al\n0.234570 0.997434 0.476865 H\n0.969964 0.973790 0.537771 H\n0.219584 0.502545 0.037017 H\n0.856936 0.526281 0.930998 H\n0.062202 0.632308 0.820861 H\n0.557210 0.140475 0.318995 H\n0.287388 0.213274 0.271915 H\n0.447797 0.863608 0.677218 H\n0.701750 0.784794 0.735292 H\n0.465601 0.482848 0.777063 H\n0.487677 0.506568 0.994526 H\n0.032005 0.011895 0.731286 H\n0.520647 0.512002 0.235197 H\n0.826829 0.735243 0.007110 H\n0.324418 0.774425 0.965523 H\n0.685149 0.217824 0.042138 H\n0.187649 0.257768 0.997193 H\n0.657825 0.771619 0.499202 H\n0.817091 0.288800 0.456942 H\n0.168544 0.722131 0.542015 H\n0.979296 0.001555 0.259447 H\n0.341435 0.237755 0.501986 H\n0.879638 0.323945 0.202206 C\n0.739956 0.407023 0.093889 O\n0.430565 0.571390 0.296795 O\n0.131176 0.929851 0.568200 O\n0.336158 0.560252 0.949551 O\n0.903870 0.602343 0.821632 O\n0.396450 0.104062 0.320554 O\n0.605775 0.894986 0.674319 O\n0.563158 0.431832 0.711368 O\n0.936184 0.065856 0.795615 O\n0.692067 0.111737 0.022232 O\n0.185322 0.610114 0.529947 O\n0.806002 0.390762 0.483307 O\n0.644255 0.717343 0.429330 O\n0.348863 0.287732 0.575669 O\n0.315231 0.887411 0.975031 O\n0.853115 0.784538 0.077833 O\n0.154567 0.211028 0.926160 O\n0.079149 0.383700 0.195912 O\n0.067250 0.929713 0.207185 O\n0.821989 0.184826 0.315963 O\n",
"nsites": 49,
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"elements": [
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"volume": 421.79004760605744,
"volume_molar": 5.1838347711240385,
"formula_full": "Ca4 Al2 H22 C1 O20",
"formula_reduced": "Ca4Al2H22CO20",
"formula_anonymous": "AB2C4D20E22",
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"spacegroup": 1
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{
"id": "jvasp-9852",
"created_at": "2022-09-04T14:38:08.623904Z",
"updated_at": "2022-09-04T14:38:08.623927Z",
"structure_string": "Ca4 Al2 Ni2 O10\n1.0\n5.267970 0.001006 -0.000157\n-0.001022 5.649601 -0.002659\n-2.633362 -2.821683 7.052308\nCa Al Ni O\n4 2 2 10\ndirect\n0.101326 0.571560 0.212303 Ca\n0.388745 0.858971 0.787099 Ca\n0.888732 0.428483 0.787093 Ca\n0.601340 0.141073 0.212293 Ca\n0.205558 0.169002 0.499678 Al\n0.705579 0.831045 0.499718 Al\n0.508030 0.500022 0.999696 Ni\n0.008028 0.000021 0.999695 Ni\n0.770244 0.774225 0.035801 O\n0.734143 0.225823 0.963587 O\n0.884758 0.787409 0.712737 O\n0.171718 0.212632 0.286655 O\n0.868962 0.109387 0.499701 O\n0.671825 0.574354 0.286756 O\n0.368958 0.890655 0.499692 O\n0.270244 0.761916 0.035804 O\n0.384756 0.425690 0.712637 O\n0.234147 0.238119 0.963593 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.8904925397346304,
"density_atomic": 0.08577619149956778,
"volume": 209.84844028766074,
"volume_molar": 7.020760253770822,
"formula_full": "Ca4 Al2 Ni2 O10",
"formula_reduced": "Ca2AlNiO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 46
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{
"id": "jvasp-9858",
"created_at": "2022-09-04T14:37:35.804798Z",
"updated_at": "2022-09-04T14:37:35.804816Z",
"structure_string": "Ca4 Al2 Sb2 O10\n1.0\n5.565718 0.000795 0.020078\n-0.000806 5.873850 -0.003983\n-2.181183 -2.932132 7.587959\nCa Al Sb O\n4 2 2 10\ndirect\n0.176574 0.645760 0.252088 Ca\n0.393729 0.894807 0.740197 Ca\n0.893729 0.343272 0.740206 Ca\n0.676578 0.104208 0.252085 Ca\n0.260504 0.303765 0.483932 Al\n0.760504 0.678043 0.483931 Al\n0.537938 0.487432 0.006928 Sb\n0.037945 0.017370 0.006927 Sb\n0.376168 0.284752 0.117226 O\n0.192076 0.640778 0.979040 O\n0.711266 0.950375 0.636545 O\n0.142165 0.052519 0.276110 O\n0.573113 0.435163 0.507807 O\n0.642183 0.721479 0.276110 O\n0.073110 0.570516 0.507803 O\n0.876170 0.330346 0.117212 O\n0.211266 0.184055 0.636549 O\n0.692070 0.836140 0.979030 O\n",
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"elements": [
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],
"chemical_system": "Al-Ca-O-Sb",
"density": 4.132223189944278,
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"volume": 248.2593147692966,
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"formula_full": "Ca4 Al2 Sb2 O10",
"formula_reduced": "Ca2AlSbO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 9
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{
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"created_at": "2022-09-04T14:38:43.296675Z",
"updated_at": "2022-09-04T14:38:43.296703Z",
"structure_string": "Ca4 Al2 Sb2 O10\n1.0\n8.132840 0.060411 2.179853\n5.986331 5.505503 2.179853\n-0.018377 -0.007244 5.560253\nCa Al Sb O\n4 2 2 10\ndirect\n0.645747 0.104402 0.822187 Ca\n0.893774 0.343385 0.606187 Ca\n0.343385 0.893774 0.106187 Ca\n0.104401 0.645747 0.322187 Ca\n0.303229 0.678109 0.739903 Al\n0.678109 0.303230 0.239903 Al\n0.487107 0.017204 0.461398 Sb\n0.017203 0.487108 0.961398 Sb\n0.283320 0.331790 0.624348 O\n0.641873 0.834793 0.808480 O\n0.950142 0.183806 0.288640 O\n0.052433 0.721701 0.859446 O\n0.434756 0.570524 0.427381 O\n0.721701 0.052434 0.359446 O\n0.570523 0.434757 0.927380 O\n0.331790 0.283321 0.124348 O\n0.183806 0.950142 0.788640 O\n0.834793 0.641874 0.308480 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Sb",
"O"
],
"chemical_system": "Al-Ca-O-Sb",
"density": 4.1498699936419605,
"density_atomic": 0.07281446678657374,
"volume": 247.2036230486964,
"volume_molar": 8.2705278576735,
"formula_full": "Ca4 Al2 Sb2 O10",
"formula_reduced": "Ca2AlSbO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.6052174711111111,
"spacegroup": 9
},
{
"id": "jvasp-9874",
"created_at": "2022-09-04T14:37:56.509355Z",
"updated_at": "2022-09-04T14:37:56.509379Z",
"structure_string": "Ca4 Al2 Sn2 O10\n1.0\n5.579972 -0.050404 0.131727\n-0.169970 6.009014 0.180175\n-2.421309 -2.754826 7.146242\nCa Al Sn O\n4 2 2 10\ndirect\n0.171085 0.710704 0.280817 Ca\n0.439907 0.890343 0.773690 Ca\n0.881894 0.316893 0.756232 Ca\n0.668047 0.066369 0.272085 Ca\n0.278524 0.337594 0.512362 Al\n0.778205 0.662310 0.486419 Al\n0.509932 0.488546 0.004656 Sn\n0.039488 0.018694 0.001193 Sn\n0.217604 0.379266 0.079476 O\n0.345266 0.806576 0.056019 O\n0.654588 0.929133 0.568030 O\n0.105574 0.100999 0.309131 O\n0.585915 0.414810 0.491291 O\n0.756505 0.671560 0.265012 O\n0.106689 0.596259 0.542539 O\n0.680402 0.192612 0.016249 O\n0.287378 0.266578 0.714082 O\n0.730769 0.646272 0.897204 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Sn",
"O"
],
"chemical_system": "Al-Ca-O-Sn",
"density": 4.157337985679687,
"density_atomic": 0.07367294244952355,
"volume": 244.32307712336265,
"volume_molar": 8.174155340851256,
"formula_full": "Ca4 Al2 Sn2 O10",
"formula_reduced": "Ca2AlSnO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.4414314266666666,
"spacegroup": 1
}
]
}