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{
"id": "mp-1235964",
"created_at": "2022-09-04T14:41:13.483035Z",
"structure_string": "Ba2 Li1 Tm1 Cu3 O7\n1.0\n3.861696 -0.060155 0.000000\n-0.058878 4.114321 0.000000\n0.000000 0.000000 11.779660\nBa Li Tm Cu O\n2 1 1 3 7\ndirect\n0.511344 0.483721 0.176584 Ba\n0.511344 0.483721 0.823416 Ba\n0.848251 0.171393 0.500000 Li\n0.433394 0.595836 0.500000 Tm\n0.009272 0.983447 0.666557 Cu\n0.009272 0.983447 0.333443 Cu\n0.008727 0.987178 0.000000 Cu\n0.506238 0.010456 0.381346 O\n0.008632 0.987076 0.840527 O\n0.506238 0.010456 0.618654 O\n0.984471 0.497609 0.381955 O\n0.984471 0.497609 0.618045 O\n0.008632 0.987076 0.159473 O\n0.008999 0.487643 0.000000 O\n",
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{
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"structure_string": "K4 Zn4 B4 P8 O32\n1.0\n6.473778 6.416668 0.000000\n-6.473778 6.416668 0.000000\n0.000000 0.196441 8.521208\nK Zn B P O\n4 4 4 8 32\ndirect\n0.030508 0.969492 0.750000 K\n0.969492 0.030508 0.250000 K\n0.597704 0.402296 0.250000 K\n0.402296 0.597704 0.750000 K\n0.313645 0.933915 0.438782 Zn\n0.066085 0.686355 0.061218 Zn\n0.933915 0.313645 0.938782 Zn\n0.686355 0.066085 0.561218 Zn\n0.795450 0.576049 0.573705 B\n0.423951 0.204550 0.926295 B\n0.204550 0.423951 0.426295 B\n0.576049 0.795450 0.073705 B\n0.689367 0.052786 0.940644 P\n0.611330 0.774185 0.407479 P\n0.774185 0.611330 0.907479 P\n0.225815 0.388670 0.092521 P\n0.052786 0.689367 0.440644 P\n0.388670 0.225815 0.592521 P\n0.310633 0.947214 0.059356 P\n0.947214 0.310633 0.559356 P\n0.428137 0.265530 0.764793 O\n0.097454 0.280054 0.084499 O\n0.926067 0.670553 0.566614 O\n0.801317 0.469415 0.003020 O\n0.575187 0.175310 0.980664 O\n0.424813 0.824690 0.019336 O\n0.992200 0.670272 0.276741 O\n0.670272 0.992200 0.776741 O\n0.198683 0.530585 0.996980 O\n0.842230 0.117257 0.970634 O\n0.571863 0.734470 0.235207 O\n0.734470 0.571863 0.735207 O\n0.280054 0.097454 0.584499 O\n0.073933 0.329447 0.433386 O\n0.625797 0.676654 0.968906 O\n0.824690 0.424813 0.519336 O\n0.329728 0.007800 0.223259 O\n0.323346 0.374203 0.531094 O\n0.329447 0.073933 0.933386 O\n0.882743 0.157770 0.529366 O\n0.265530 0.428137 0.264793 O\n0.469415 0.801317 0.503020 O\n0.676654 0.625797 0.468906 O\n0.007800 0.329728 0.723259 O\n0.530585 0.198683 0.496980 O\n0.117257 0.842230 0.470634 O\n0.670553 0.926067 0.066614 O\n0.374203 0.323346 0.031094 O\n0.157770 0.882743 0.029366 O\n0.902546 0.719946 0.915501 O\n0.719946 0.902546 0.415501 O\n0.175310 0.575187 0.480664 O\n",
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],
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"density_atomic": 0.07345220028584695,
"volume": 707.9433944474983,
"volume_molar": 8.198720714375073,
"formula_full": "K4 Zn4 B4 P8 O32",
"formula_reduced": "KZnB(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -375.68999962,
"energy_per_atom": -7.224807685,
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"updated_at": "2021-11-28T01:35:17.575000Z",
"spacegroup": 15
},
{
"id": "mp-1217203",
"created_at": "2022-09-04T14:41:11.680668Z",
"structure_string": "Ti1 Bi8 W1 Cl2 O16\n1.0\n-2.750454 2.818693 14.397656\n2.750454 -2.818693 14.397656\n2.750454 2.818693 -14.397656\nTi Bi W Cl O\n1 8 1 2 16\ndirect\n0.998195 0.000000 0.998195 Ti\n0.673176 0.679942 0.993234 Bi\n0.173786 0.179935 0.993851 Bi\n0.813916 0.820065 0.993851 Bi\n0.313291 0.320058 0.993234 Bi\n0.660691 0.088505 0.572185 Bi\n0.147286 0.591233 0.556053 Bi\n0.964820 0.408767 0.556053 Bi\n0.483680 0.911495 0.572185 Bi\n0.477429 0.500000 0.977429 W\n0.238838 0.750569 0.488270 Cl\n0.737701 0.249431 0.488270 Cl\n0.878915 0.893420 0.488895 O\n0.377446 0.397661 0.489216 O\n0.091555 0.602339 0.979785 O\n0.595474 0.106580 0.985495 O\n0.091555 0.111770 0.489216 O\n0.595474 0.609979 0.488895 O\n0.878915 0.390021 0.985495 O\n0.377446 0.888230 0.979785 O\n0.508050 0.568169 0.939881 O\n0.009624 0.067247 0.942377 O\n0.875130 0.932753 0.942377 O\n0.371712 0.431831 0.939881 O\n0.207318 0.256413 0.463731 O\n0.696629 0.752362 0.448991 O\n0.696629 0.247638 0.944267 O\n0.207318 0.743587 0.950905 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 8.295393278722848,
"density_atomic": 0.06271249569642862,
"volume": 446.4819919707734,
"volume_molar": 9.60277643733281,
"formula_full": "Ti1 Bi8 W1 Cl2 O16",
"formula_reduced": "TiBi8W(ClO8)2",
"formula_anonymous": "ABC2D8E16",
"energy": -189.37332189,
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"updated_at": "2021-11-28T01:35:15.551000Z",
"spacegroup": 44
},
{
"id": "mp-634062",
"created_at": "2022-09-04T14:41:08.483733Z",
"structure_string": "Rb2 Cd2 H4 I6 O2\n1.0\n5.121581 5.547301 0.000000\n-5.121581 5.547301 0.000000\n0.000000 0.078915 8.986593\nRb Cd H I O\n2 2 4 6 2\ndirect\n0.491865 0.712852 0.826013 Rb\n0.712852 0.491865 0.326013 Rb\n0.033505 0.965867 0.500050 Cd\n0.965867 0.033505 0.000050 Cd\n0.870345 0.487594 0.678025 H\n0.487594 0.870345 0.178025 H\n0.730622 0.347496 0.679193 H\n0.347496 0.730622 0.179193 H\n0.197190 0.621036 0.494555 I\n0.621036 0.197190 0.994555 I\n0.153753 0.167959 0.248680 I\n0.167959 0.153753 0.748680 I\n0.662050 0.990875 0.494248 I\n0.990875 0.662050 0.994248 I\n0.746029 0.470762 0.651736 O\n0.470762 0.746029 0.151736 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.8802253483367313,
"density_atomic": 0.031333516428067705,
"volume": 510.6353140009411,
"volume_molar": 19.219485862127915,
"formula_full": "Rb2 Cd2 H4 I6 O2",
"formula_reduced": "RbCdH2I3O",
"formula_anonymous": "ABCD2E3",
"energy": -55.878609620000006,
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"updated_at": "2021-11-28T01:35:21.188000Z",
"spacegroup": 9
},
{
"id": "mp-1521181",
"created_at": "2022-09-04T14:41:15.197190Z",
"structure_string": "Na1 La1 Zr1 Sn1 O6\n1.0\n0.000000 -4.116752 -4.116752\n4.116752 0.000000 -4.116752\n4.116752 -4.116752 -0.000000\nNa La Zr Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Zr\n-0.000000 -0.000000 0.000000 Sn\n0.752254 0.247746 0.247746 O\n0.247746 0.752254 0.752254 O\n0.752254 0.247746 0.752254 O\n0.247746 0.752254 0.247746 O\n0.752254 0.752254 0.247746 O\n0.247746 0.247746 0.752254 O\n",
"nsites": 10,
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"elements": [
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"Zr",
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],
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"density": 5.567227978079895,
"density_atomic": 0.07166479928332288,
"volume": 139.5385196080093,
"volume_molar": 8.403206065214519,
"formula_full": "Na1 La1 Zr1 Sn1 O6",
"formula_reduced": "NaLaZrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -77.84627071,
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"spacegroup": 216
},
{
"id": "mp-1172964",
"created_at": "2022-09-04T14:41:09.889519Z",
"structure_string": "Li4 Ni2 P2 O8 F2\n1.0\n5.308006 0.000000 0.000000\n-0.436810 5.325741 0.000000\n-2.303856 -2.364901 6.599833\nLi Ni P O F\n4 2 2 8 2\ndirect\n0.233413 0.586201 0.154088 Li\n0.440611 0.131491 0.847835 Li\n0.500805 0.992526 0.484190 Li\n0.804356 0.441962 0.829067 Li\n0.995639 0.001003 0.006632 Ni\n0.986084 0.986271 0.489488 Ni\n0.661387 0.368068 0.243064 P\n0.337444 0.628132 0.765281 P\n0.269930 0.789442 0.618137 O\n0.735558 0.221925 0.397091 O\n0.328407 0.326157 0.661098 O\n0.140111 0.660492 0.885715 O\n0.843664 0.334887 0.109200 O\n0.363037 0.250446 0.089114 O\n0.663745 0.667302 0.344887 O\n0.630486 0.746854 0.913855 O\n0.845507 0.081234 0.732458 F\n0.147698 0.917242 0.270212 F\n",
"nsites": 18,
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"elements": [
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"volume_molar": 6.241986009860196,
"formula_full": "Li4 Ni2 P2 O8 F2",
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"spacegroup": 1
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{
"id": "mp-773176",
"created_at": "2022-09-04T14:41:09.402627Z",
"structure_string": "Li8 Cr4 As4 C4 O28\n1.0\n0.237250 6.586154 5.138667\n0.236866 -6.585720 5.138136\n8.624364 0.000259 0.195749\nLi Cr As C O\n8 4 4 4 28\ndirect\n0.360967 0.853711 0.213651 Li\n0.860947 0.353676 0.213633 Li\n0.603567 0.610888 0.213614 Li\n0.103640 0.110969 0.213549 Li\n0.639011 0.146307 0.786371 Li\n0.139064 0.646351 0.786336 Li\n0.396409 0.389048 0.786482 Li\n0.896440 0.889063 0.786451 Li\n0.271313 0.521311 0.334885 Cr\n0.728694 0.478626 0.665184 Cr\n0.771279 0.021266 0.334848 Cr\n0.228794 0.978783 0.664993 Cr\n0.485765 0.235633 0.419964 As\n0.985719 0.735605 0.419987 As\n0.514317 0.764309 0.580030 As\n0.014309 0.264381 0.580035 As\n0.738768 0.988736 0.054643 C\n0.238723 0.488705 0.054641 C\n0.261211 0.011298 0.945281 C\n0.761232 0.511282 0.945397 C\n0.275746 0.025802 0.089418 O\n0.775750 0.525816 0.089505 O\n0.724186 0.974218 0.910560 O\n0.224202 0.474213 0.910570 O\n0.854114 0.104039 0.113214 O\n0.354062 0.604014 0.113243 O\n0.145914 0.896026 0.886624 O\n0.645906 0.395951 0.886819 O\n0.640745 0.890684 0.162181 O\n0.140651 0.390657 0.162130 O\n0.359283 0.109385 0.837768 O\n0.859277 0.609315 0.837879 O\n0.455627 0.705679 0.397242 O\n0.955717 0.205770 0.397202 O\n0.544340 0.294280 0.602800 O\n0.044327 0.794292 0.602819 O\n0.318147 0.067994 0.449665 O\n0.818119 0.567934 0.449809 O\n0.681869 0.932024 0.550238 O\n0.181838 0.432131 0.550296 O\n0.439595 0.391621 0.310591 O\n0.939618 0.891615 0.310567 O\n0.641720 0.189600 0.310459 O\n0.141678 0.689569 0.310523 O\n0.358319 0.810415 0.689491 O\n0.858297 0.310345 0.689530 O\n0.560381 0.608301 0.689469 O\n0.060404 0.108359 0.689418 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 3.0164043398177327,
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"volume": 583.1062293252942,
"volume_molar": 7.315724564645336,
"formula_full": "Li8 Cr4 As4 C4 O28",
"formula_reduced": "Li2CrAsCO7",
"formula_anonymous": "ABCD2E7",
"energy": -348.54417704,
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"spacegroup": 11
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{
"id": "mp-775992",
"created_at": "2022-09-04T14:41:09.660656Z",
"structure_string": "Ti1 Ni3 Sb2 P6 O24\n1.0\n7.497399 -4.360427 0.000000\n7.497399 4.360427 0.000000\n4.961410 0.000000 7.113981\nTi Ni Sb P O\n1 3 2 6 24\ndirect\n0.856258 0.856258 0.856258 Ti\n0.151745 0.151745 0.151745 Ni\n0.347974 0.347974 0.347974 Ni\n0.648115 0.648115 0.648115 Ni\n0.012488 0.012488 0.012488 Sb\n0.501933 0.501933 0.501933 Sb\n0.540447 0.246457 0.952237 P\n0.952237 0.540447 0.246457 P\n0.246457 0.952237 0.540447 P\n0.748910 0.044765 0.461099 P\n0.044765 0.461099 0.748910 P\n0.461099 0.748910 0.044765 P\n0.310013 0.099628 0.515162 O\n0.515162 0.310013 0.099628 O\n0.904622 0.076836 0.263105 O\n0.099628 0.515162 0.310013 O\n0.821891 0.989792 0.616315 O\n0.589040 0.248468 0.455518 O\n0.076836 0.263105 0.904622 O\n0.248468 0.455518 0.589040 O\n0.388949 0.188048 0.982170 O\n0.455518 0.589040 0.248468 O\n0.739353 0.090875 0.918611 O\n0.982170 0.388949 0.188048 O\n0.989792 0.616315 0.821891 O\n0.263105 0.904622 0.076836 O\n0.563151 0.409675 0.745847 O\n0.616315 0.821891 0.989792 O\n0.745847 0.563151 0.409675 O\n0.918611 0.739353 0.090875 O\n0.409675 0.745847 0.563151 O\n0.188048 0.982170 0.388949 O\n0.904339 0.490697 0.675469 O\n0.090875 0.918611 0.739353 O\n0.490697 0.675469 0.904339 O\n0.675469 0.904339 0.490697 O\n",
"nsites": 36,
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"formula_full": "Ti1 Ni3 Sb2 P6 O24",
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"energy": -268.36476619,
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{
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"structure_string": "K2 Li1 H2 Se2 O6\n1.0\n5.025437 -0.299693 -1.440314\n-1.234981 6.630866 -2.430200\n0.073351 -0.687387 6.848659\nK Li H Se O\n2 1 2 2 6\ndirect\n0.346738 0.629066 0.193411 K\n0.652497 0.281820 0.779407 K\n0.533161 0.764784 0.833390 Li\n0.220681 0.140989 0.032963 H\n0.910291 0.772127 0.054735 H\n0.934393 0.218851 0.320505 Se\n0.017059 0.851796 0.649956 Se\n0.191613 0.138615 0.879521 O\n0.733173 0.700376 0.044891 O\n0.903997 0.426867 0.265014 O\n0.148943 0.728906 0.797311 O\n0.244578 0.170898 0.301444 O\n0.687874 0.841573 0.643747 O\n",
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],
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"formula_full": "K2 Li1 H2 Se2 O6",
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{
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"structure_string": "K2 Si2 P2 C2 O14\n1.0\n6.008843 0.000000 0.000000\n0.000000 5.097327 0.000000\n0.000000 0.216692 10.108653\nK Si P C O\n2 2 2 2 14\ndirect\n0.632427 0.751218 0.790213 K\n0.132427 0.248782 0.209787 K\n0.222079 0.232928 0.645567 Si\n0.722079 0.767072 0.354433 Si\n0.725445 0.264633 0.552256 P\n0.225445 0.735367 0.447744 P\n0.256545 0.287426 0.865853 C\n0.756545 0.712574 0.134147 C\n0.798770 0.680526 0.016568 O\n0.234253 0.058471 0.803778 O\n0.235264 0.477634 0.771632 O\n0.925044 0.232371 0.647305 O\n0.524608 0.230333 0.645496 O\n0.224981 0.942505 0.554918 O\n0.722734 0.546672 0.492637 O\n0.222734 0.453328 0.507363 O\n0.724981 0.057495 0.445082 O\n0.024608 0.769667 0.354504 O\n0.425044 0.767629 0.352695 O\n0.735264 0.522366 0.228368 O\n0.734253 0.941529 0.196222 O\n0.298770 0.319474 0.983432 O\n",
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"density": 2.383012167645849,
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"formula_full": "K2 Si2 P2 C2 O14",
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{
"id": "mp-559184",
"created_at": "2022-09-04T14:41:12.601521Z",
"structure_string": "Zn4 Si6 Pb8 S2 O30\n1.0\n5.331154 0.000000 0.000000\n0.000000 11.502923 0.000000\n0.000000 3.956306 12.178732\nZn Si Pb S O\n4 6 8 2 30\ndirect\n0.018611 0.639313 0.387010 Zn\n0.990068 0.920966 0.645732 Zn\n0.490068 0.079034 0.354268 Zn\n0.518611 0.360687 0.612990 Zn\n0.441174 0.361324 0.183694 Si\n0.979067 0.922654 0.375706 Si\n0.479067 0.077346 0.624294 Si\n0.941174 0.638676 0.816306 Si\n0.017549 0.485572 0.655516 Si\n0.517549 0.514428 0.344484 Si\n0.614607 0.732045 0.563052 Pb\n0.114607 0.267955 0.436948 Pb\n0.453888 0.456700 0.886772 Pb\n0.980530 0.184516 0.128359 Pb\n0.953888 0.543300 0.113228 Pb\n0.496711 0.847415 0.217438 Pb\n0.996711 0.152585 0.782562 Pb\n0.480530 0.815484 0.871641 Pb\n0.508704 0.147332 0.967302 S\n0.008704 0.852668 0.032698 S\n0.769146 0.783179 0.069546 O\n0.365966 0.192950 0.661538 O\n0.329243 0.949530 0.689639 O\n0.736723 0.345711 0.159801 O\n0.931473 0.600026 0.547585 O\n0.865966 0.807050 0.338462 O\n0.223650 0.763821 0.070534 O\n0.908020 0.522549 0.764006 O\n0.410691 0.113390 0.492227 O\n0.377653 0.641848 0.346011 O\n0.314181 0.239045 0.272611 O\n0.236723 0.654289 0.840199 O\n0.281809 0.937352 0.350942 O\n0.531522 0.046945 0.919301 O\n0.408020 0.477451 0.235994 O\n0.781809 0.062648 0.649058 O\n0.431473 0.399974 0.452415 O\n0.829243 0.050470 0.310361 O\n0.515270 0.103490 0.090556 O\n0.320837 0.471517 0.669862 O\n0.767206 0.596939 0.927614 O\n0.723650 0.236179 0.929466 O\n0.877653 0.358152 0.653989 O\n0.820837 0.528483 0.330138 O\n0.267206 0.403061 0.072386 O\n0.269146 0.216821 0.930454 O\n0.015270 0.896510 0.909444 O\n0.031522 0.953055 0.080699 O\n0.814181 0.760955 0.727389 O\n0.910691 0.886610 0.507773 O\n",
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"formula_full": "Zn4 Si6 Pb8 S2 O30",
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},
{
"id": "mp-1522267",
"created_at": "2022-09-04T14:41:08.393516Z",
"structure_string": "Ba1 Na1 Pr1 Fe1 O6\n1.0\n0.000000 -4.201431 -4.201431\n4.201431 0.000000 -4.201431\n4.201431 -4.201431 0.000000\nBa Na Pr Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Fe\n0.776663 0.223337 0.223337 O\n0.223337 0.776663 0.776663 O\n0.776663 0.223337 0.776663 O\n0.223337 0.776663 0.223337 O\n0.776663 0.776663 0.223337 O\n0.223337 0.223337 0.776663 O\n",
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],
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"density": 5.072110355697168,
"density_atomic": 0.06741837769037384,
"volume": 148.32750864943793,
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"formula_full": "Ba1 Na1 Pr1 Fe1 O6",
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]
}