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{
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{
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"structure_string": "Ba2 Nd4 S8\n1.0\n-4.433731 4.433731 4.432157\n4.433731 -4.433731 4.432157\n4.433731 4.433731 -4.432157\nBa Nd S\n2 4 8\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.625000 0.253537 0.128537 Nd\n0.503537 0.375000 0.628537 Nd\n0.125000 0.496463 0.871463 Nd\n0.746463 0.875000 0.371463 Nd\n0.732721 0.142572 0.745319 S\n0.012597 0.267279 0.409851 S\n0.392572 0.482721 0.245319 S\n0.852746 0.607428 0.090149 S\n0.517279 0.762597 0.909851 S\n0.857428 0.602746 0.590149 S\n0.397254 0.987403 0.254681 S\n0.237403 0.147254 0.754681 S\n",
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"spacegroup": 122
},
{
"id": "mp-556525",
"created_at": "2022-09-04T14:46:56.784955Z",
"structure_string": "Ba2 Nd4 Pt2 O10\n1.0\n6.831455 0.000000 0.000000\n0.000000 6.831455 0.000000\n0.000000 0.000000 6.000823\nBa Nd Pt O\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.674498 0.174498 0.500000 Nd\n0.825502 0.674498 0.500000 Nd\n0.174498 0.325502 0.500000 Nd\n0.325502 0.825502 0.500000 Nd\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 O\n0.361109 0.138891 0.254306 O\n0.638891 0.861109 0.254306 O\n0.138891 0.638891 0.745694 O\n0.861109 0.361109 0.254306 O\n0.500000 0.500000 0.500000 O\n0.638891 0.861109 0.745694 O\n0.361109 0.138891 0.745694 O\n0.861109 0.361109 0.745694 O\n0.138891 0.638891 0.254306 O\n",
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"formula_full": "Ba2 Nd4 Pt2 O10",
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"updated_at": "2021-11-28T01:37:45.621000Z",
"spacegroup": 127
},
{
"id": "mp-8514",
"created_at": "2022-09-04T14:42:45.098104Z",
"structure_string": "Ba2 Nd4 Pd2 O10\n1.0\n6.812487 0.000000 0.000000\n0.000000 6.812487 0.000000\n0.000000 0.000000 5.982976\nBa Nd Pd O\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.673678 0.173678 0.500000 Nd\n0.173678 0.326322 0.500000 Nd\n0.826322 0.673678 0.500000 Nd\n0.326322 0.826322 0.500000 Nd\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.140451 0.640451 0.251883 O\n0.859549 0.359549 0.251883 O\n0.359549 0.140451 0.251883 O\n0.640451 0.859549 0.251883 O\n0.140451 0.640451 0.748117 O\n0.640451 0.859549 0.748117 O\n0.859549 0.359549 0.748117 O\n0.359549 0.140451 0.748117 O\n",
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"elements": [
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"volume": 277.6697912663871,
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"formula_full": "Ba2 Nd4 Pd2 O10",
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"updated_at": "2021-11-28T01:35:57.517000Z",
"spacegroup": 127
},
{
"id": "mp-622521",
"created_at": "2022-09-04T14:46:11.668931Z",
"structure_string": "Ba2 Nd4 Mo8 O32\n1.0\n6.483623 2.720519 0.000000\n-6.483623 2.720519 0.000000\n0.000000 0.455102 19.715536\nBa Nd Mo O\n2 4 8 32\ndirect\n0.031909 0.968091 0.250000 Ba\n0.968091 0.031909 0.750000 Ba\n0.849807 0.145768 0.966441 Nd\n0.145768 0.849807 0.466441 Nd\n0.854232 0.150193 0.533559 Nd\n0.150193 0.854232 0.033559 Nd\n0.451753 0.566913 0.408049 Mo\n0.743927 0.264569 0.151118 Mo\n0.566913 0.451753 0.908049 Mo\n0.256073 0.735431 0.848882 Mo\n0.433087 0.548247 0.091951 Mo\n0.548247 0.433087 0.591951 Mo\n0.735431 0.256073 0.348882 Mo\n0.264569 0.743927 0.651118 Mo\n0.183731 0.522580 0.047160 O\n0.913680 0.398802 0.431139 O\n0.262414 0.982871 0.675675 O\n0.463641 0.299759 0.829527 O\n0.767871 0.734747 0.536308 O\n0.314221 0.225338 0.104187 O\n0.685779 0.774662 0.895813 O\n0.737586 0.017129 0.324325 O\n0.522580 0.183731 0.547160 O\n0.904682 0.514610 0.287641 O\n0.514610 0.904682 0.787641 O\n0.536359 0.700241 0.170473 O\n0.232129 0.265253 0.463692 O\n0.398802 0.913680 0.931139 O\n0.086320 0.601198 0.568861 O\n0.093627 0.390763 0.863245 O\n0.816269 0.477420 0.952840 O\n0.700241 0.536359 0.670473 O\n0.225338 0.314221 0.604187 O\n0.982871 0.262414 0.175675 O\n0.265253 0.232129 0.963692 O\n0.299759 0.463641 0.329527 O\n0.734747 0.767871 0.036308 O\n0.485390 0.095318 0.212359 O\n0.601198 0.086320 0.068861 O\n0.095318 0.485390 0.712359 O\n0.477420 0.816269 0.452840 O\n0.906373 0.609237 0.136755 O\n0.390763 0.093627 0.363245 O\n0.774662 0.685779 0.395813 O\n0.609237 0.906373 0.636755 O\n0.017129 0.737586 0.824325 O\n",
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"elements": [
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"formula_full": "Ba2 Nd4 Mo8 O32",
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"updated_at": "2021-11-28T01:37:19.646000Z",
"spacegroup": 15
},
{
"id": "mp-16456",
"created_at": "2022-09-04T14:43:33.963273Z",
"structure_string": "Ba2 Nd4 Mn2 S10\n1.0\n-3.961949 3.961949 6.878393\n3.961949 -3.961949 6.878393\n3.961949 3.961949 -6.878393\nBa Nd Mn S\n2 4 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.338114 0.161886 0.500000 Nd\n0.161886 0.661886 0.823772 Nd\n0.838114 0.338114 0.176228 Nd\n0.661886 0.838114 0.500000 Nd\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.483054 0.983054 0.199808 S\n0.216754 0.716754 0.199808 S\n0.516946 0.016946 0.800192 S\n0.016946 0.216754 0.500000 S\n0.716754 0.516946 0.500000 S\n0.983054 0.783246 0.500000 S\n0.283246 0.483054 0.500000 S\n0.783246 0.283246 0.800192 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
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},
{
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},
{
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"structure_string": "Ba2 Nd4 Cu2 O10\n1.0\n6.765790 0.000000 0.000000\n0.000000 6.765790 0.000000\n0.000000 0.000000 5.883665\nBa Nd Cu O\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.326779 0.826779 0.500000 Nd\n0.826779 0.673221 0.500000 Nd\n0.173221 0.326779 0.500000 Nd\n0.673221 0.173221 0.500000 Nd\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.138934 0.638934 0.243333 O\n0.861066 0.361066 0.243333 O\n0.361066 0.138934 0.243333 O\n0.638934 0.861066 0.243333 O\n0.138934 0.638934 0.756667 O\n0.638934 0.861066 0.756667 O\n0.361066 0.138934 0.756667 O\n0.861066 0.361066 0.756667 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Ba2 Nd4 Cu2 O10",
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{
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"structure_string": "Ba2 Nd4 Cu2 Mo8 O32\n1.0\n5.387767 0.000000 -0.129126\n2.693883 -6.477822 -0.064563\n0.160366 0.000000 -19.621364\nBa Nd Cu Mo O\n2 4 2 8 32\ndirect\n0.475328 0.049345 0.750000 Ba\n0.524672 0.950655 0.250000 Ba\n0.353169 0.287225 0.532633 Nd\n0.646831 0.712775 0.467367 Nd\n0.359606 0.287225 0.967367 Nd\n0.640394 0.712775 0.032633 Nd\n0.187580 0.624840 0.750000 Cu\n0.812420 0.375160 0.250000 Cu\n0.072114 0.877462 0.904786 Mo\n0.927886 0.122538 0.095214 Mo\n0.050424 0.877462 0.595214 Mo\n0.949576 0.122538 0.404786 Mo\n0.771722 0.470871 0.849159 Mo\n0.228278 0.529129 0.150841 Mo\n0.757407 0.470871 0.650841 Mo\n0.242593 0.529129 0.349159 Mo\n0.615231 0.285482 0.862151 O\n0.384769 0.714518 0.137849 O\n0.099287 0.285482 0.637849 O\n0.900713 0.714518 0.362151 O\n0.323396 0.660104 0.954956 O\n0.676604 0.339896 0.045044 O\n0.016500 0.660104 0.545044 O\n0.983500 0.339896 0.454956 O\n0.281781 0.955544 0.537654 O\n0.718219 0.044456 0.462346 O\n0.762675 0.955544 0.962346 O\n0.237325 0.044456 0.037654 O\n0.205177 0.833279 0.679098 O\n0.794823 0.166721 0.320902 O\n0.961544 0.833279 0.820902 O\n0.038456 0.166721 0.179098 O\n0.576873 0.517279 0.570284 O\n0.423127 0.482721 0.429716 O\n0.905848 0.517279 0.929716 O\n0.094152 0.482721 0.070284 O\n0.556360 0.403456 0.714985 O\n0.443640 0.596544 0.285015 O\n0.040184 0.403456 0.785015 O\n0.959816 0.596544 0.214985 O\n0.512035 0.702254 0.822213 O\n0.487965 0.297746 0.177787 O\n0.785711 0.702254 0.677787 O\n0.214289 0.297746 0.322213 O\n0.282339 0.914652 0.390666 O\n0.717661 0.085348 0.609334 O\n0.803009 0.914652 0.109334 O\n0.196991 0.085348 0.890666 O\n",
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{
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"elements": [
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],
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"formula_full": "Ba2 Nd4 Co2 S10",
"formula_reduced": "BaNd2CoS5",
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"updated_at": "2021-11-28T01:36:15.837000Z",
"spacegroup": 140
},
{
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"density_atomic": 0.07640463586242145,
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"updated_at": "2021-11-28T01:36:37.819000Z",
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},
{
"id": "mp-754307",
"created_at": "2022-09-04T14:48:20.734583Z",
"structure_string": "Ba2 Nd2 O6\n1.0\n5.490383 -3.236845 0.000000\n5.490383 3.236845 0.000000\n3.582106 0.000000 5.271621\nBa Nd O\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.834298 0.250000 0.665702 O\n0.665702 0.834298 0.250000 O\n0.750000 0.334298 0.165702 O\n0.250000 0.665702 0.834298 O\n0.334298 0.165702 0.750000 O\n0.165702 0.750000 0.334298 O\n",
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"formula_full": "Ba2 Nd2 O6",
"formula_reduced": "BaNdO3",
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"energy": -73.00780508,
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"updated_at": "2021-11-28T01:38:59.278000Z",
"spacegroup": 167
}
]
}