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{
"id": "mp-776466",
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"structure_string": "Ba2 Ti6 N2 O11\n1.0\n1.955744 7.764819 0.000000\n-1.955744 7.764819 0.000000\n0.000000 1.265146 9.190184\nBa Ti N O\n2 6 2 11\ndirect\n0.548016 0.548016 0.225100 Ba\n0.448399 0.448399 0.764039 Ba\n0.114088 0.114088 0.905809 Ti\n0.170512 0.170512 0.560772 Ti\n0.239041 0.239041 0.228479 Ti\n0.750371 0.750371 0.779905 Ti\n0.831492 0.831492 0.440347 Ti\n0.883612 0.883612 0.087831 Ti\n0.639583 0.639583 0.889205 N\n0.997528 0.997528 0.999653 N\n0.074208 0.074208 0.696810 O\n0.131638 0.131638 0.383036 O\n0.167416 0.167416 0.092048 O\n0.702123 0.702123 0.571471 O\n0.756054 0.756054 0.246069 O\n0.243211 0.243211 0.750193 O\n0.297862 0.297862 0.429381 O\n0.357630 0.357630 0.116671 O\n0.831723 0.831723 0.911046 O\n0.874781 0.874781 0.608659 O\n0.924940 0.924940 0.295839 O\n",
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"spacegroup": 8
},
{
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"structure_string": "Ba2 Ti6 N2 O11\n1.0\n1.974366 7.707780 0.000000\n-1.974366 7.707780 0.000000\n0.000000 1.393746 9.135412\nBa Ti N O\n2 6 2 11\ndirect\n0.552602 0.552602 0.234424 Ba\n0.450867 0.450867 0.774129 Ba\n0.119239 0.119239 0.911185 Ti\n0.168103 0.168103 0.559985 Ti\n0.248781 0.248781 0.222085 Ti\n0.763283 0.763283 0.766872 Ti\n0.826619 0.826619 0.428267 Ti\n0.875069 0.875069 0.102725 Ti\n0.762497 0.762497 0.245949 N\n0.361168 0.361168 0.102945 N\n0.073504 0.073504 0.705787 O\n0.125679 0.125679 0.390900 O\n0.164226 0.164226 0.088638 O\n0.638612 0.638612 0.884976 O\n0.699849 0.699849 0.572468 O\n0.240151 0.240151 0.760199 O\n0.298097 0.298097 0.431783 O\n0.834431 0.834431 0.904618 O\n0.865211 0.865211 0.616778 O\n0.928499 0.928499 0.298122 O\n0.003512 0.003512 0.997163 O\n",
"nsites": 21,
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"elements": [
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],
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"volume": 278.04501169636404,
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"formula_full": "Ba2 Ti6 N2 O11",
"formula_reduced": "Ba2Ti6N2O11",
"formula_anonymous": "A2B2C6D11",
"energy": -189.40047054,
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"updated_at": "2021-11-28T01:36:40.461000Z",
"spacegroup": 8
},
{
"id": "mp-1228482",
"created_at": "2022-09-04T14:46:22.027601Z",
"structure_string": "Ba2 Ti5 Bi4 O18\n1.0\n3.926667 0.000000 0.000000\n0.000000 3.926667 0.000000\n1.963333 1.963333 24.448005\nBa Ti Bi O\n2 5 4 18\ndirect\n0.041780 0.041780 0.916440 Ba\n0.958220 0.958220 0.083560 Ba\n0.332321 0.332321 0.335359 Ti\n0.667679 0.667679 0.664641 Ti\n0.416150 0.416150 0.167700 Ti\n0.583850 0.583850 0.832300 Ti\n0.500000 0.500000 0.000000 Ti\n0.224415 0.224415 0.551169 Bi\n0.775585 0.775585 0.448831 Bi\n0.127362 0.127362 0.745276 Bi\n0.872638 0.872638 0.254724 Bi\n0.377063 0.377063 0.245874 O\n0.622937 0.622937 0.754126 O\n0.295778 0.295778 0.408443 O\n0.704222 0.704222 0.591557 O\n0.584193 0.084193 0.831614 O\n0.084193 0.584193 0.831614 O\n0.415807 0.915807 0.168386 O\n0.915807 0.415807 0.168386 O\n0.458384 0.458384 0.083231 O\n0.541616 0.541616 0.916769 O\n0.659867 0.159867 0.680265 O\n0.159867 0.659867 0.680265 O\n0.340133 0.840133 0.319735 O\n0.840133 0.340133 0.319735 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
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"elements": [
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],
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"density_atomic": 0.07693189443288598,
"volume": 376.95679033744693,
"volume_molar": 7.827885696034183,
"formula_full": "Ba2 Ti5 Bi4 O18",
"formula_reduced": "Ba2Ti5(Bi2O9)2",
"formula_anonymous": "A2B4C5D18",
"energy": -229.63927342,
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"band_gap": 1.3552999999999995,
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"updated_at": "2021-11-28T01:37:32.140000Z",
"spacegroup": 139
},
{
"id": "mp-1047851",
"created_at": "2022-09-04T14:45:34.999236Z",
"structure_string": "Ba2 Ti4 Tl2 Zn3 O12\n1.0\n-1.939114 1.939114 23.043394\n1.939114 -1.939114 23.043394\n1.939114 1.939114 -23.043394\nBa Ti Tl Zn O\n2 4 2 3 12\ndirect\n0.173213 0.173213 0.000000 Ba\n0.826787 0.826787 0.000000 Ba\n0.529444 0.529444 0.000000 Ti\n0.388668 0.388668 0.000000 Ti\n0.611332 0.611332 0.000000 Ti\n0.470556 0.470556 0.000000 Ti\n0.724842 0.724842 0.000000 Tl\n0.275158 0.275158 0.000000 Tl\n0.078750 0.078750 0.000000 Zn\n0.921250 0.921250 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.900734 0.400734 0.500000 O\n0.031917 0.531917 0.500000 O\n0.225710 0.225710 0.000000 O\n0.468083 0.968083 0.500000 O\n0.774290 0.774290 0.000000 O\n0.599266 0.099266 0.500000 O\n0.099266 0.599266 0.500000 O\n0.350035 0.350035 0.000000 O\n0.400734 0.900734 0.500000 O\n0.531917 0.031917 0.500000 O\n0.968083 0.468083 0.500000 O\n0.649965 0.649965 0.000000 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ba-O-Ti-Tl-Zn",
"density": 6.0516889843864865,
"density_atomic": 0.06636127405875512,
"volume": 346.58767973074475,
"volume_molar": 9.074781708784105,
"formula_full": "Ba2 Ti4 Tl2 Zn3 O12",
"formula_reduced": "Ba2Ti4Tl2Zn3O12",
"formula_anonymous": "A2B2C3D4E12",
"energy": -155.56882909,
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"updated_at": "2021-11-28T01:37:08.850000Z",
"spacegroup": 139
},
{
"id": "mp-1048072",
"created_at": "2022-09-04T14:44:27.448226Z",
"structure_string": "Ba2 Ti4 Tl2 O12\n1.0\n3.416294 0.000000 0.000000\n-0.006038 3.454433 0.000000\n-0.634297 -1.620327 26.841071\nBa Ti Tl O\n2 4 2 12\ndirect\n0.176514 0.160506 0.331901 Ba\n0.807731 0.836651 0.673273 Ba\n0.559856 0.555429 0.091463 Ti\n0.249093 0.397798 0.799200 Ti\n0.600496 0.607177 0.210068 Ti\n0.538483 0.435067 0.905069 Ti\n0.730078 0.723376 0.449525 Tl\n0.270024 0.277412 0.553177 Tl\n0.812431 0.379006 0.758863 O\n0.065585 0.568359 0.121357 O\n0.230573 0.225492 0.454587 O\n0.531917 0.948126 0.933401 O\n0.767481 0.772941 0.543957 O\n0.586022 0.095288 0.184843 O\n0.106007 0.623021 0.244690 O\n0.303021 0.320511 0.639397 O\n0.407439 0.904413 0.814867 O\n0.555800 0.041925 0.062424 O\n0.026891 0.425315 0.872081 O\n0.686026 0.675425 0.363844 O\n",
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"elements": [
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"volume": 316.76110760334694,
"volume_molar": 9.537899886404308,
"formula_full": "Ba2 Ti4 Tl2 O12",
"formula_reduced": "BaTi2TlO6",
"formula_anonymous": "ABC2D6",
"energy": -152.0207562,
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"spacegroup": 1
},
{
"id": "mp-17997",
"created_at": "2022-09-04T14:41:15.002006Z",
"structure_string": "Ba2 Ti4 P8 O28\n1.0\n5.389808 5.381404 0.000000\n-5.389808 5.381404 0.000000\n0.000000 2.212470 9.778034\nBa Ti P O\n2 4 8 28\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.548470 0.451530 0.750000 Ti\n0.451530 0.548470 0.250000 Ti\n0.177457 0.262940 0.703302 P\n0.737060 0.822543 0.796698 P\n0.822543 0.737060 0.296698 P\n0.262940 0.177457 0.203302 P\n0.253208 0.624990 0.556296 P\n0.375010 0.746792 0.943704 P\n0.746792 0.375010 0.443704 P\n0.624990 0.253208 0.056296 P\n0.061940 0.219442 0.843815 O\n0.780558 0.938060 0.656185 O\n0.938060 0.780558 0.156185 O\n0.219442 0.061940 0.343815 O\n0.378558 0.257776 0.702499 O\n0.742224 0.621442 0.797501 O\n0.621442 0.742224 0.297501 O\n0.257776 0.378558 0.202499 O\n0.127532 0.152005 0.599764 O\n0.847995 0.872468 0.900236 O\n0.872468 0.847995 0.400236 O\n0.152005 0.127532 0.099764 O\n0.129213 0.469138 0.655560 O\n0.530862 0.870787 0.844440 O\n0.585999 0.274082 0.909845 O\n0.725918 0.414001 0.590155 O\n0.414001 0.725918 0.090155 O\n0.274082 0.585999 0.409845 O\n0.634701 0.432036 0.108970 O\n0.567964 0.365299 0.391030 O\n0.365299 0.567964 0.891030 O\n0.432036 0.634701 0.608970 O\n0.795566 0.153845 0.073255 O\n0.846155 0.204434 0.426745 O\n0.204434 0.846155 0.926745 O\n0.153845 0.795566 0.573255 O\n0.469138 0.129213 0.155560 O\n0.870787 0.530862 0.344440 O\n",
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"formula_full": "Ba2 Ti4 P8 O28",
"formula_reduced": "BaTi2(P2O7)2",
"formula_anonymous": "AB2C4D14",
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"spacegroup": 15
},
{
"id": "mp-1228517",
"created_at": "2022-09-04T14:48:07.704289Z",
"structure_string": "Ba2 Ti4 O13\n1.0\n1.961149 7.293580 0.000000\n-1.961149 7.293580 0.000000\n0.000000 1.484201 9.638687\nBa Ti O\n2 4 13\ndirect\n0.423783 0.423783 0.761158 Ba\n0.576217 0.576217 0.238842 Ba\n0.131077 0.131077 0.881373 Ti\n0.868923 0.868923 0.118627 Ti\n0.168917 0.168917 0.572367 Ti\n0.831083 0.831083 0.427633 Ti\n0.113533 0.113533 0.418517 O\n0.886467 0.886467 0.581483 O\n0.381968 0.381968 0.108075 O\n0.618032 0.618032 0.891925 O\n0.155687 0.155687 0.064604 O\n0.844313 0.844313 0.935396 O\n0.064963 0.064963 0.711884 O\n0.935037 0.935037 0.288116 O\n0.236903 0.236903 0.751366 O\n0.763097 0.763097 0.248634 O\n0.305780 0.305780 0.451716 O\n0.694220 0.694220 0.548284 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 19,
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"elements": [
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"formula_full": "Ba2 Ti4 O13",
"formula_reduced": "Ba2Ti4O13",
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"energy": -150.71891529,
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"spacegroup": 12
},
{
"id": "mp-1227638",
"created_at": "2022-09-04T14:39:05.945291Z",
"structure_string": "Ba2 Ti4 Fe8 O22\n1.0\n5.178383 2.988569 0.000000\n-5.178383 2.988569 0.000000\n0.000000 0.059536 13.333892\nBa Ti Fe O\n2 4 8 22\ndirect\n0.666217 0.333783 0.750000 Ba\n0.333783 0.666217 0.250000 Ba\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.667121 0.332879 0.250000 Ti\n0.332879 0.667121 0.750000 Ti\n0.003369 0.001732 0.859163 Fe\n0.996631 0.998268 0.140837 Fe\n0.001732 0.003369 0.359163 Fe\n0.998268 0.996631 0.640837 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.661870 0.323810 0.411736 O\n0.338130 0.676190 0.588264 O\n0.323810 0.661870 0.911736 O\n0.676190 0.338130 0.088264 O\n0.348343 0.174409 0.919960 O\n0.834118 0.651328 0.920092 O\n0.834422 0.183020 0.920052 O\n0.651657 0.825591 0.080040 O\n0.165882 0.348672 0.079908 O\n0.165578 0.816980 0.079948 O\n0.651328 0.834118 0.420092 O\n0.174409 0.348343 0.419960 O\n0.183020 0.834422 0.420052 O\n0.348672 0.165882 0.579908 O\n0.825591 0.651657 0.580040 O\n0.816980 0.165578 0.579948 O\n0.689385 0.845017 0.751633 O\n0.154983 0.310615 0.748367 O\n0.154533 0.845467 0.750000 O\n0.310615 0.154983 0.248367 O\n0.845017 0.689385 0.251633 O\n0.845467 0.154533 0.250000 O\n",
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"formula_full": "Ba2 Ti4 Fe8 O22",
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"spacegroup": 15
},
{
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},
{
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{
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"created_at": "2022-09-04T14:39:41.465372Z",
"structure_string": "Ba2 Ti3 Tl2 Zn2 O10\n1.0\n3.867134 0.000000 0.000000\n0.000279 3.879864 0.000000\n-1.144992 -0.947763 19.907527\nBa Ti Tl Zn O\n2 3 2 2 10\ndirect\n0.113475 0.170059 0.320973 Ba\n0.778773 0.815616 0.676725 Ba\n0.337226 0.338254 0.820431 Ti\n0.574448 0.613472 0.178281 Ti\n0.357745 0.587371 0.001704 Ti\n0.707454 0.723605 0.439863 Tl\n0.252173 0.265007 0.557697 Tl\n0.862736 0.857256 0.895105 Zn\n0.042705 0.092187 0.103153 Zn\n0.351546 0.841646 0.845098 O\n0.307758 0.331109 0.731177 O\n0.845799 0.321843 0.842667 O\n0.806808 0.749291 0.554061 O\n0.827843 0.620843 0.981187 O\n0.071597 0.603118 0.151612 O\n0.579097 0.636370 0.267718 O\n0.595937 0.107765 0.159023 O\n0.274736 0.236068 0.443221 O\n0.313233 0.107082 0.021271 O\n",
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{
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}