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{
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{
"id": "mp-754156",
"created_at": "2022-09-04T14:45:08.467022Z",
"structure_string": "Mn3 Sb1 O8\n1.0\n5.159738 -3.039668 0.000000\n5.159738 3.039668 0.000000\n3.369030 0.000000 4.950971\nMn Sb O\n3 1 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.273094 0.273094 0.273094 O\n0.765293 0.765293 0.264287 O\n0.264287 0.765293 0.765293 O\n0.726906 0.726906 0.726906 O\n0.765293 0.264287 0.765293 O\n0.234707 0.234707 0.735713 O\n0.735713 0.234707 0.234707 O\n0.234707 0.735713 0.234707 O\n",
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},
{
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"structure_string": "Si1 C1\n1.0\n0.000000 2.189780 2.189780\n2.189780 0.000000 2.189780\n2.189780 2.189780 0.000000\nSi C\n1 1\ndirect\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 C\n",
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},
{
"id": "mp-1038709",
"created_at": "2022-09-04T14:45:08.425216Z",
"structure_string": "Cs1 Mg30 Ga1 O32\n1.0\n8.664761 0.000000 0.000000\n0.000000 8.664761 0.000000\n0.000000 0.000000 8.678952\nCs Mg Ga O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251851 0.251851 0.000000 Mg\n0.251851 0.748149 0.000000 Mg\n0.748149 0.251851 0.000000 Mg\n0.748149 0.748149 0.000000 Mg\n0.249086 0.249086 0.500000 Mg\n0.249086 0.750914 0.500000 Mg\n0.750914 0.249086 0.500000 Mg\n0.750914 0.750914 0.500000 Mg\n0.000000 0.253202 0.254836 Mg\n0.000000 0.746798 0.254836 Mg\n0.500000 0.247981 0.251775 Mg\n0.500000 0.752019 0.251775 Mg\n0.000000 0.253202 0.745164 Mg\n0.000000 0.746798 0.745164 Mg\n0.500000 0.247981 0.748225 Mg\n0.500000 0.752019 0.748225 Mg\n0.253202 0.000000 0.254836 Mg\n0.247981 0.500000 0.251775 Mg\n0.746798 0.000000 0.254836 Mg\n0.752019 0.500000 0.251775 Mg\n0.253202 0.000000 0.745164 Mg\n0.247981 0.500000 0.748225 Mg\n0.746798 0.000000 0.745164 Mg\n0.752019 0.500000 0.748225 Mg\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.284969 O\n0.000000 0.500000 0.255534 O\n0.500000 0.000000 0.255534 O\n0.500000 0.500000 0.244149 O\n0.000000 0.000000 0.715031 O\n0.000000 0.500000 0.744466 O\n0.500000 0.000000 0.744466 O\n0.500000 0.500000 0.755851 O\n0.250097 0.250097 0.248745 O\n0.250097 0.749903 0.248745 O\n0.749903 0.250097 0.248745 O\n0.749903 0.749903 0.248745 O\n0.250097 0.250097 0.751255 O\n0.250097 0.749903 0.751255 O\n0.749903 0.250097 0.751255 O\n0.749903 0.749903 0.751255 O\n0.000000 0.285927 0.000000 O\n0.000000 0.714073 0.000000 O\n0.500000 0.265343 0.000000 O\n0.500000 0.734657 0.000000 O\n0.000000 0.257574 0.500000 O\n0.000000 0.742426 0.500000 O\n0.500000 0.253642 0.500000 O\n0.500000 0.746358 0.500000 O\n0.285927 0.000000 0.000000 O\n0.265343 0.500000 0.000000 O\n0.714073 0.000000 0.000000 O\n0.734657 0.500000 0.000000 O\n0.257574 0.000000 0.500000 O\n0.253642 0.500000 0.500000 O\n0.742426 0.000000 0.500000 O\n0.746358 0.500000 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Cs-Ga-Mg-O",
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"volume": 651.5990802330303,
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"formula_full": "Cs1 Mg30 Ga1 O32",
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"energy": -393.62355793,
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"updated_at": "2021-11-28T01:36:54.548000Z",
"spacegroup": 123
},
{
"id": "mp-555729",
"created_at": "2022-09-04T14:45:08.445986Z",
"structure_string": "Cu8 H40 C24 S12 N16\n1.0\n30.599248 0.000000 0.000000\n0.000000 5.827955 0.000000\n0.000000 2.935233 7.050757\nCu H C S N\n8 40 24 12 16\ndirect\n0.713780 0.179712 0.011695 Cu\n0.959764 0.574592 0.583320 Cu\n0.213780 0.820288 0.488305 Cu\n0.459764 0.425408 0.916680 Cu\n0.786220 0.179712 0.511695 Cu\n0.286220 0.820288 0.988305 Cu\n0.540236 0.574592 0.083320 Cu\n0.040236 0.425408 0.416680 Cu\n0.654296 0.823234 0.495974 H\n0.137182 0.418621 0.786384 H\n0.845704 0.823234 0.995974 H\n0.169544 0.724212 0.910642 H\n0.407649 0.770153 0.305403 H\n0.592351 0.229847 0.694597 H\n0.669544 0.275788 0.589358 H\n0.946793 0.462550 0.061307 H\n0.446793 0.537450 0.438693 H\n0.097673 0.200348 0.930352 H\n0.154296 0.176766 0.004026 H\n0.925650 0.252456 0.963389 H\n0.637182 0.581379 0.713616 H\n0.574350 0.252456 0.463389 H\n0.092351 0.770153 0.805403 H\n0.330456 0.724212 0.410642 H\n0.862818 0.581379 0.213616 H\n0.907649 0.229847 0.194597 H\n0.053207 0.537450 0.938693 H\n0.390732 0.354598 0.673627 H\n0.425650 0.747544 0.536611 H\n0.184401 0.465297 0.122182 H\n0.315599 0.465297 0.622182 H\n0.553207 0.462550 0.561307 H\n0.345704 0.176766 0.504026 H\n0.815599 0.534703 0.877818 H\n0.890732 0.645402 0.826373 H\n0.348477 0.709380 0.640042 H\n0.362818 0.418621 0.286384 H\n0.151523 0.709380 0.140042 H\n0.402327 0.200348 0.430352 H\n0.830456 0.275788 0.089358 H\n0.109268 0.354598 0.173627 H\n0.074350 0.747544 0.036611 H\n0.902327 0.799652 0.069648 H\n0.848477 0.290620 0.859958 H\n0.597673 0.799652 0.569648 H\n0.609268 0.645402 0.326373 H\n0.651523 0.290620 0.359958 H\n0.684401 0.534703 0.377818 H\n0.236483 0.268417 0.606854 C\n0.989330 0.981278 0.715397 C\n0.341025 0.602363 0.553377 C\n0.627585 0.697146 0.568164 C\n0.736483 0.731583 0.893146 C\n0.263517 0.268417 0.106854 C\n0.510670 0.981278 0.215397 C\n0.386993 0.772774 0.939267 C\n0.158975 0.602363 0.053377 C\n0.081941 0.644333 0.947213 C\n0.418059 0.644333 0.447213 C\n0.658975 0.397637 0.446623 C\n0.841025 0.397637 0.946623 C\n0.489330 0.018722 0.784603 C\n0.113007 0.772774 0.439267 C\n0.918059 0.355667 0.052787 C\n0.372415 0.302854 0.431836 C\n0.886993 0.227226 0.560733 C\n0.127585 0.302854 0.931836 C\n0.872415 0.697146 0.068164 C\n0.010670 0.018722 0.284603 C\n0.763517 0.731583 0.393146 C\n0.613007 0.227226 0.060733 C\n0.581941 0.355667 0.552787 C\n0.755955 0.013969 0.837255 S\n0.644625 0.011527 0.038931 S\n0.012576 0.224178 0.735535 S\n0.487424 0.224178 0.235535 S\n0.355375 0.988473 0.961069 S\n0.144625 0.988473 0.461069 S\n0.855375 0.011527 0.538931 S\n0.244045 0.986031 0.162745 S\n0.255955 0.986031 0.662745 S\n0.744045 0.013969 0.337255 S\n0.512576 0.775822 0.764465 S\n0.987424 0.775822 0.264465 S\n0.527156 0.807264 0.197938 N\n0.381447 0.468060 0.536556 N\n0.881447 0.531940 0.963444 N\n0.472844 0.192736 0.802062 N\n0.410234 0.617435 0.926258 N\n0.089766 0.617435 0.426258 N\n0.223159 0.472872 0.566251 N\n0.910234 0.382565 0.573742 N\n0.723159 0.527128 0.933749 N\n0.118553 0.468060 0.036556 N\n0.776841 0.527128 0.433749 N\n0.589766 0.382565 0.073742 N\n0.618553 0.531940 0.463444 N\n0.972844 0.807264 0.697938 N\n0.276841 0.472872 0.066251 N\n0.027156 0.192736 0.302062 N\n",
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"elements": [
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"H",
"C",
"S",
"N"
],
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"density": 1.909429019358,
"density_atomic": 0.07953115864951442,
"volume": 1257.368831261338,
"volume_molar": 7.572052089092466,
"formula_full": "Cu8 H40 C24 S12 N16",
"formula_reduced": "Cu2H10C6S3N4",
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"energy": -588.18646943,
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"spacegroup": 14
},
{
"id": "mp-1104804",
"created_at": "2022-09-04T14:45:08.447195Z",
"structure_string": "Ba4 Cd4 Sb6\n1.0\n2.459742 9.172512 0.000000\n-2.459742 9.172512 0.000000\n0.000000 8.197868 10.948243\nBa Cd Sb\n4 4 6\ndirect\n0.264070 0.264070 0.337427 Ba\n0.735930 0.735930 0.662573 Ba\n0.398066 0.398066 0.944198 Ba\n0.601934 0.601934 0.055802 Ba\n0.041208 0.041208 0.689444 Cd\n0.958792 0.958792 0.310556 Cd\n0.408758 0.408758 0.654045 Cd\n0.591242 0.591242 0.345955 Cd\n0.079931 0.079931 0.875566 Sb\n0.920069 0.920069 0.124434 Sb\n0.155773 0.155773 0.195233 Sb\n0.844227 0.844227 0.804767 Sb\n0.386702 0.386702 0.458398 Sb\n0.613298 0.613298 0.541602 Sb\n",
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"density": 5.813268842330428,
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"volume": 494.0288020469737,
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"formula_full": "Ba4 Cd4 Sb6",
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"energy": -46.94821885,
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{
"id": "mp-549589",
"created_at": "2022-09-04T14:45:08.449056Z",
"structure_string": "La2 Zn2 As2 O2\n1.0\n4.110634 0.000000 0.000000\n0.000000 4.110634 0.000000\n0.000000 0.000000 9.167098\nLa Zn As O\n2 2 2 2\ndirect\n0.500000 0.000000 0.132863 La\n0.000000 0.500000 0.867137 La\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.328877 As\n0.500000 0.000000 0.671123 As\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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"volume": 154.89931395845508,
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"formula_full": "La2 Zn2 As2 O2",
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"spacegroup": 129
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{
"id": "mp-1236593",
"created_at": "2022-09-04T14:45:08.453446Z",
"structure_string": "Li1 Ta1 Nb1 Ag2 O6\n1.0\n-4.096535 -0.004528 0.028215\n-0.006803 0.004449 -4.096585\n-0.014780 -8.075603 0.014745\nLi Ta Nb Ag O\n1 1 1 2 6\ndirect\n0.914968 0.085024 0.239631 Li\n0.517334 0.482667 0.737331 Ta\n0.431947 0.568054 0.236941 Nb\n0.027620 0.972376 0.937192 Ag\n0.031775 0.968274 0.539931 Ag\n0.424559 0.062351 0.237098 O\n0.523470 0.999856 0.738176 O\n0.469847 0.530145 0.983547 O\n0.470703 0.529292 0.491551 O\n0.937644 0.575435 0.237094 O\n0.000133 0.476526 0.738176 O\n",
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"elements": [
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],
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"volume": 135.52419397102977,
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"formula_full": "Li1 Ta1 Nb1 Ag2 O6",
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"spacegroup": 38
},
{
"id": "mp-755802",
"created_at": "2022-09-04T14:45:08.467676Z",
"structure_string": "K8 Mg4 O8\n1.0\n5.570478 0.000000 0.000000\n0.000000 6.113559 0.000000\n0.000000 0.000000 10.450990\nK Mg O\n8 4 8\ndirect\n0.942956 0.377047 0.155762 K\n0.442956 0.622953 0.155762 K\n0.442956 0.122953 0.344238 K\n0.942956 0.877047 0.344238 K\n0.057044 0.122953 0.655762 K\n0.557044 0.877047 0.655762 K\n0.557044 0.377047 0.844238 K\n0.057044 0.622953 0.844238 K\n0.250000 0.012062 0.000000 Mg\n0.750000 0.987938 0.000000 Mg\n0.750000 0.487938 0.500000 Mg\n0.250000 0.512062 0.500000 Mg\n0.006659 0.820628 0.093581 O\n0.506659 0.179372 0.093581 O\n0.006659 0.320628 0.406419 O\n0.506659 0.679372 0.406419 O\n0.493341 0.320628 0.593581 O\n0.993341 0.679372 0.593581 O\n0.993341 0.179372 0.906419 O\n0.493341 0.820628 0.906419 O\n",
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{
"id": "mp-1235628",
"created_at": "2022-09-04T14:45:08.482527Z",
"structure_string": "Ba2 Li1 La1 Ir1 O6\n1.0\n5.454923 0.127433 3.147307\n1.964840 5.072368 3.146333\n0.008489 0.037114 6.265601\nBa Li La Ir O\n2 1 1 1 6\ndirect\n0.814415 0.770708 0.661532 Ba\n0.250606 0.194899 0.227594 Ba\n0.572148 0.438782 0.088946 Li\n0.035287 0.981945 0.970405 La\n0.521804 0.495310 0.501946 Ir\n0.244848 0.761248 0.686040 O\n0.690495 0.319833 0.796371 O\n0.750244 0.720674 0.276887 O\n0.796731 0.227634 0.283806 O\n0.322675 0.703364 0.227842 O\n0.302831 0.260603 0.716130 O\n",
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],
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}